CAS RN: 80126-17-6
CAS Name: (3R)-2-[(2-methylpropan-2-yl)oxy-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
OPENEYE Name: (3R)-2-tert-butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC Name: (3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SYSTEMATIC NAME: (3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
MOLECULAR FORMULA: C15H19NO4
MOLECULAR WEIGHT: 277.31566
SMILES: CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@@H]1C(=O)O
Structure:
CAS RN: 56502-01-3
CAS Name: 2-[(2S)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-pyrrolidinyl]acetic acid
OPENEYE Name: 2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid
IUPAC Name: 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SYSTEMATIC NAME: 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethanoic acid
MOLECULAR FORMULA: C11H19NO4
MOLECULAR WEIGHT: 229.27286
SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O
Structure:
CAS RN: 56922-71-5
CAS Name: 2-[(2S)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-pyrrolidinyl]acetic acid
OPENEYE Name: 2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid
IUPAC Name: 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SYSTEMATIC NAME: 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethanoic acid
MOLECULAR FORMULA: C11H19NO4
MOLECULAR WEIGHT: 229.27286
SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O
Structure:
CAS RN: 32956-98-2
CAS Name: (Z)-2-methyl-4-(7H-purin-6-ylamino)-2-buten-1-ol
OPENEYE Name: (Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
IUPAC Name: (Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
SYSTEMATIC NAME: (Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
MOLECULAR FORMULA: C10H13N5O
MOLECULAR WEIGHT: 219.24312
SMILES: C/C(=C/CNC1=NC=NC2=C1NC=N2)/CO
Structure:
CAS RN: 1512-30-7
CAS Name: (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
OPENEYE Name: (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide
IUPAC Name: (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
SYSTEMATIC NAME: (2S)-N-ethyl-3-oxidanyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
MOLECULAR FORMULA: C17H20N2O2
MOLECULAR WEIGHT: 284.3529
SMILES: CCN(CC1=CC=NC=C1)C(=O)[C@H](CO)C2=CC=CC=C2
Structure:
CAS RN: 15122-58-4
CAS Name: (2R)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
OPENEYE Name: (2R)-N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide
IUPAC Name: (2R)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
SYSTEMATIC NAME: (2R)-N-ethyl-3-oxidanyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
MOLECULAR FORMULA: C17H20N2O2
MOLECULAR WEIGHT: 284.3529
SMILES: CCN(CC1=CC=NC=C1)C(=O)[C@@H](CO)C2=CC=CC=C2
Structure:
CAS RN: 5451-96-7
CAS Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
OPENEYE Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
IUPAC Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SYSTEMATIC NAME: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
MOLECULAR FORMULA: C20H25NO4
MOLECULAR WEIGHT: 343.4168
SMILES: COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
Structure:
CAS RN: 72732-54-8
CAS Name: (2R,3R,4R,5S)-2-(4-nitrophenoxy)oxane-3,4,5-triol
OPENEYE Name: (2R,3R,4R,5S)-2-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol
IUPAC Name: (2R,3R,4R,5S)-2-(4-nitrophenoxy)oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4R,5S)-2-(4-nitrophenoxy)oxane-3,4,5-triol
MOLECULAR FORMULA: C11H13NO7
MOLECULAR WEIGHT: 271.22342
SMILES: C1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
Structure:
CAS RN: 15764-81-5
CAS Name: (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]-1-cyclohex-2-enone
OPENEYE Name: (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
IUPAC Name: (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SYSTEMATIC NAME: (4S)-3,5,5-trimethyl-4-oxidanyl-4-[(E)-3-oxidanylidenebut-1-enyl]cyclohex-2-en-1-one
MOLECULAR FORMULA: C13H18O3
MOLECULAR WEIGHT: 222.28022
SMILES: CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C
Structure:
CAS RN: 4950-66-7
CAS Name: (2S)-2-[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2S)-2-[[(E)-3-(2-furyl)prop-2-enoyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C16H15NO4
MOLECULAR WEIGHT: 285.2946
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)/C=C/C2=CC=CO2
Structure:
CAS RN: 99291-24-4
CAS Name: (2R)-3-(4-phenyl-1-piperazinyl)propane-1,2-diol
OPENEYE Name: (2R)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
IUPAC Name: (2R)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
SYSTEMATIC NAME: (2R)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
MOLECULAR FORMULA: C13H20N2O2
MOLECULAR WEIGHT: 236.3101
SMILES: C1CN(CCN1C[C@H](CO)O)C2=CC=CC=C2
Structure:
CAS RN: 1239-94-7
CAS Name: (2S)-1-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pyrrolidine-2-carboxylic acid
IUPAC Name: (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C17H20N2O4S
MOLECULAR WEIGHT: 348.4167
SMILES: CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCC[C@H]3C(=O)O
Structure:
CAS RN: 13504-86-4
CAS Name: (2S,4S)-4-hydroxy-1-phenylmethoxycarbonyl-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S,4S)-1-benzyloxycarbonyl-4-hydroxy-pyrrolidine-2-carboxylic acid
IUPAC Name: (2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S,4S)-4-oxidanyl-1-phenylmethoxycarbonyl-pyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C13H15NO5
MOLECULAR WEIGHT: 265.2619
SMILES: C1[C@@H](CN([C@@H]1C(=O)O)C(=O)OCC2=CC=CC=C2)O
Structure:
CAS RN: 129541-43-1
CAS Name: butanoic acid (5-bromo-4-chloro-1H-indol-3-yl) ester
OPENEYE Name: (5-bromo-4-chloro-1H-indol-3-yl) butanoate
IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) butanoate
SYSTEMATIC NAME: (5-bromanyl-4-chloranyl-1H-indol-3-yl) butanoate
MOLECULAR FORMULA: C12H11BrClNO2
MOLECULAR WEIGHT: 316.57824
SMILES: CCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
Structure:
CAS RN: 88950-64-5
CAS Name: 1-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-cyclopropanecarboxylic acid
OPENEYE Name: 1-(tert-butoxycarbonylamino)cyclopropanecarboxylic acid
IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SYSTEMATIC NAME: 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C9H15NO4
MOLECULAR WEIGHT: 201.2197
SMILES: CC(C)(C)OC(=O)NC1(CC1)C(=O)O
Structure:
CAS RN: 24160-53-0
CAS Name: (E)-3-(2,4,5-trimethoxyphenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
MOLECULAR FORMULA: C12H14O5
MOLECULAR WEIGHT: 238.23656
SMILES: COC1=CC(=C(C=C1/C=C/C(=O)O)OC)OC
Structure:
CAS RN: 6286-56-2
CAS Name: (E)-2-cyano-3-(1H-indol-3-yl)-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
IUPAC Name: ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SYSTEMATIC NAME: ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
MOLECULAR FORMULA: C14H12N2O2
MOLECULAR WEIGHT: 240.25728
SMILES: CCOC(=O)/C(=C/C1=CNC2=CC=CC=C21)/C#N
Structure:
CAS RN: 21545-54-0
CAS Name: 1-cyclohexyl-3-[2-(4-morpholinyl)ethyl]thiourea
OPENEYE Name: 1-cyclohexyl-3-(2-morpholinoethyl)thiourea
IUPAC Name: 1-cyclohexyl-3-(2-morpholin-4-ylethyl)thiourea
SYSTEMATIC NAME: 1-cyclohexyl-3-(2-morpholin-4-ylethyl)thiourea
MOLECULAR FORMULA: C13H25N3OS
MOLECULAR WEIGHT: 271.4221
SMILES: C1CCC(CC1)NC(=S)NCCN2CCOCC2
Structure:
CAS RN: 34421-94-8
CAS Name: 1-bromo-4-(diethoxymethyl)benzene
OPENEYE Name: 1-bromo-4-(diethoxymethyl)benzene
IUPAC Name: 1-bromo-4-(diethoxymethyl)benzene
SYSTEMATIC NAME: 1-bromanyl-4-(diethoxymethyl)benzene
MOLECULAR FORMULA: C11H15BrO2
MOLECULAR WEIGHT: 259.1396
SMILES: CCOC(C1=CC=C(C=C1)Br)OCC
Structure:
CAS RN: 82419-35-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C13H9F2NO4
MOLECULAR WEIGHT: 281.211666
SMILES: C[C@@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O
Structure:
CAS RN: 84100-23-2
CAS Name: 2-propenoic acid (4-tert-butylcyclohexyl) ester
OPENEYE Name: (4-tert-butylcyclohexyl) prop-2-enoate
IUPAC Name: (4-tert-butylcyclohexyl) prop-2-enoate
SYSTEMATIC NAME: (4-tert-butylcyclohexyl) prop-2-enoate
MOLECULAR FORMULA: C13H22O2
MOLECULAR WEIGHT: 210.31258
SMILES: CC(C)(C)C1CCC(CC1)OC(=O)C=C
Structure:
CAS RN: 7499-56-1
CAS Name: (E)-3-(2-bromophenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(2-bromophenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(2-bromophenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(2-bromophenyl)prop-2-enoic acid
MOLECULAR FORMULA: C9H7BrO2
MOLECULAR WEIGHT: 227.05468
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)O)Br
Structure:
CAS RN: 84824-92-0
CAS Name: 1-oxido-4-(3-phenylpropyl)pyridin-1-ium
OPENEYE Name: 1-oxido-4-(3-phenylpropyl)pyridin-1-ium
IUPAC Name: 1-oxido-4-(3-phenylpropyl)pyridin-1-ium
SYSTEMATIC NAME: 1-oxidanidyl-4-(3-phenylpropyl)pyridin-1-ium
MOLECULAR FORMULA: C14H15NO
MOLECULAR WEIGHT: 213.275
SMILES: C1=CC=C(C=C1)CCCC2=CC=[N+](C=C2)[O-]
Structure:
CAS RN: 149947-19-3
CAS Name: (E)-3-(4-bromo-2-fluorophenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(4-bromo-2-fluoro-phenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(4-bromanyl-2-fluoranyl-phenyl)prop-2-enoic acid
MOLECULAR FORMULA: C9H6BrFO2
MOLECULAR WEIGHT: 245.045143
SMILES: C1=CC(=C(C=C1Br)F)/C=C/C(=O)O
Structure:
CAS RN: 79261-58-8
CAS Name: (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
OPENEYE Name: (3S)-2-benzyloxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC Name: (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SYSTEMATIC NAME: (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
MOLECULAR FORMULA: C18H17NO4
MOLECULAR WEIGHT: 311.33188
SMILES: C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O
Structure:
CAS RN: 50910-55-9
CAS Name: 2-amino-3,5-dibromobenzaldehyde
OPENEYE Name: 2-amino-3,5-dibromo-benzaldehyde
IUPAC Name: 2-amino-3,5-dibromobenzaldehyde
SYSTEMATIC NAME: 2-azanyl-3,5-bis(bromanyl)benzaldehyde
MOLECULAR FORMULA: C7H5Br2NO
MOLECULAR WEIGHT: 278.9287
SMILES: C1=C(C=C(C(=C1Br)N)C=O)Br
Structure:
CAS RN: 50888-84-1
CAS Name: (2S)-2-[oxo(1-pyrrolidinyl)methyl]-1-pyrrolidinecarboxylic acid (phenylmethyl) ester
OPENEYE Name: benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
IUPAC Name: benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SYSTEMATIC NAME: (phenylmethyl) (2S)-2-pyrrolidin-1-ylcarbonylpyrrolidine-1-carboxylate
MOLECULAR FORMULA: C17H22N2O3
MOLECULAR WEIGHT: 302.36818
SMILES: C1CCN(C1)C(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3
Structure:
CAS RN: 25477-96-7
CAS Name: 2-(6-aminopurin-9-yl)acetic acid ethyl ester
OPENEYE Name: ethyl 2-(6-aminopurin-9-yl)acetate
IUPAC Name: ethyl 2-(6-aminopurin-9-yl)acetate
SYSTEMATIC NAME: ethyl 2-(6-aminopurin-9-yl)ethanoate
MOLECULAR FORMULA: C9H11N5O2
MOLECULAR WEIGHT: 221.21594
SMILES: CCOC(=O)CN1C=NC2=C1N=CN=C2N
Structure:
CAS RN: 69304-49-0
CAS Name: 5-[(E)-2-bromoethenyl]-1H-pyrimidine-2,4-dione
OPENEYE Name: 5-[(E)-2-bromovinyl]-1H-pyrimidine-2,4-dione
IUPAC Name: 5-[(E)-2-bromoethenyl]-1H-pyrimidine-2,4-dione
SYSTEMATIC NAME: 5-[(E)-2-bromanylethenyl]-1H-pyrimidine-2,4-dione
MOLECULAR FORMULA: C6H5BrN2O2
MOLECULAR WEIGHT: 217.0201
SMILES: C1=C(C(=O)NC(=O)N1)/C=C/Br
Structure:
CAS RN: 175278-17-8
CAS Name: 2-bromo-4-(trifluoromethoxy)aniline
OPENEYE Name: 2-bromo-4-(trifluoromethoxy)aniline
IUPAC Name: 2-bromo-4-(trifluoromethoxy)aniline
SYSTEMATIC NAME: 2-bromanyl-4-(trifluoromethyloxy)aniline
MOLECULAR FORMULA: C7H5BrF3NO
MOLECULAR WEIGHT: 256.01991
SMILES: C1=CC(=C(C=C1OC(F)(F)F)Br)N
Structure:
CAS RN: 654-99-9
CAS Name: 5-fluoro-2-(trifluoromethyl)benzoic acid
OPENEYE Name: 5-fluoro-2-(trifluoromethyl)benzoic acid
IUPAC Name: 5-fluoro-2-(trifluoromethyl)benzoic acid
SYSTEMATIC NAME: 5-fluoranyl-2-(trifluoromethyl)benzoic acid
MOLECULAR FORMULA: C8H4F4O2
MOLECULAR WEIGHT: 208.109773
SMILES: C1=CC(=C(C=C1F)C(=O)O)C(F)(F)F
Structure:
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