(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol

C63H74N6O11 — CID 158225359

IUPAC(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
SMILESC.COC(=O)C1CC(=O)NC1c1ccccc1C.Cc1ccccc1C1NC(=O)C[C@@H]1C(=O)O.Cc1ccccc1C1NC(=O)C[C@@H]1N.Cc1ccccc1[C@H]1NC(=O)CC1NC(=O)OCc1ccccc1.OCc1ccccc1
InChIInChI=1S/C19H20N2O3.C13H15NO3.C12H13NO3.C11H14N2O.C7H8O.CH4/c1-13-7-5-6-10-15(13)18-16(11-17(22)21-18)20-19(23)24-12-14-8-3-2-4-9-14;1-8-5-3-4-6-9(8)12-10(13(16)17-2)7-11(15)14-12;1-7-4-2-3-5-8(7)11-9(12(15)16)6-10(14)13-11;1-7-4-2-3-5-8(7)11-9(12)6-10(14)13-11;8-6-7-4-2-1-3-5-7;/h2-10,16,18H,11-12H2,1H3,(H,20,23)(H,21,22);3-6,10,12H,7H2,1-2H3,(H,14,15);2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16);2-5,9,11H,6,12H2,1H3,(H,13,14);1-5,8H,6H2;1H4/t16?,18-;;2*9-,11?;;/m1.00../s1
InChIKeyGDSPHVUOGBXBMM-CGSDSQHOSA-N
MW1091.32 g/mol
LogP8.15
Rot. Bonds10

About (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol

(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol (PubChem CID 158225359) has the molecular formula C63H74N6O11 and a molecular weight of 1091.32 g/mol. Its IUPAC name is (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol.

Molecular Properties

Compound Name(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
PubChem CID158225359
Molecular FormulaC63H74N6O11
Molecular Weight1091.32 g/mol
Exact Mass1090.54
IUPAC Name(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
SMILESC.COC(=O)C1CC(=O)NC1c1ccccc1C.Cc1ccccc1C1NC(=O)C[C@@H]1C(=O)O.Cc1ccccc1C1NC(=O)C[C@@H]1N.Cc1ccccc1[C@H]1NC(=O)CC1NC(=O)OCc1ccccc1.OCc1ccccc1
InChIInChI=1S/C19H20N2O3.C13H15NO3.C12H13NO3.C11H14N2O.C7H8O.CH4/c1-13-7-5-6-10-15(13)18-16(11-17(22)21-18)20-19(23)24-12-14-8-3-2-4-9-14;1-8-5-3-4-6-9(8)12-10(13(16)17-2)7-11(15)14-12;1-7-4-2-3-5-8(7)11-9(12(15)16)6-10(14)13-11;1-7-4-2-3-5-8(7)11-9(12)6-10(14)13-11;8-6-7-4-2-1-3-5-7;/h2-10,16,18H,11-12H2,1H3,(H,20,23)(H,21,22);3-6,10,12H,7H2,1-2H3,(H,14,15);2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16);2-5,9,11H,6,12H2,1H3,(H,13,14);1-5,8H,6H2;1H4/t16?,18-;;2*9-,11?;;/m1.00../s1
InChIKeyGDSPHVUOGBXBMM-CGSDSQHOSA-N
XLogP8.15
TPSA264.58 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.32
LogP ≤ 58.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol with MolForge

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Related Compounds

CID 157229182
CID 157229182
CID 157235567
CID 157235567
(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl (3R)-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
CID 157732008
2-amino-2-phenylethanol;(3S,7aS)-3-phenyl-7a-[4-(phenylmethoxymethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one;ethyl 4-oxo-4-[4-(phenylmethoxymethyl)cyclohexyl]butanoate;4-oxo-4-[4-(phenylmethoxymethyl)cyclohexyl]butanoic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine;(2S)-2-phenyl-2-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]ethanol
CID 157886486
(2S)-2-amino-2-phenylethanol;(3S,7aS)-3-phenyl-7a-[4-(2-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one;4-oxo-4-[4-(2-phenylmethoxyethyl)cyclohexyl]butanoic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine;(2S)-2-phenyl-2-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]ethanol
CID 157901582
(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)
CID 158030062
(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 158070604
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate;4-O-benzyl 1-O-ethyl (E)-but-2-enedioate;1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate;(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158136738
(5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 158327772
CID 158780243
CID 158780243
CID 159036866
CID 159036866
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine
CID 159358372

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol?
The IUPAC name of (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol (CID 158225359) is (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol.
What is the SMILES notation for (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol?
The canonical SMILES for (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol is C.COC(=O)C1CC(=O)NC1c1ccccc1C.Cc1ccccc1C1NC(=O)C[C@@H]1C(=O)O.Cc1ccccc1C1NC(=O)C[C@@H]1N.Cc1ccccc1[C@H]1NC(=O)CC1NC(=O)OCc1ccccc1.OCc1ccccc1.
What is the InChIKey of (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol?
The InChIKey is GDSPHVUOGBXBMM-CGSDSQHOSA-N. The full InChI is InChI=1S/C19H20N2O3.C13H15NO3.C12H13NO3.C11H14N2O.C7H8O.CH4/c1-13-7-5-6-10-15(13)18-16(11-17(22)21-18)20-19(23)24-12-14-8-3-2-4-9-14;1-8-5-3-4-6-9(8)12-10(13(16)17-2)7-11(15)14-12;1-7-4-2-3-5-8(7)11-9(12(15)16)6-10(14)13-11;1-7-4-2-3-5-8(7)11-9(12)6-10(14)13-11;8-6-7-4-2-1-3-5-7;/h2-10,16,18H,11-12H2,1H3,(H,20,23)(H,21,22);3-6,10,12H,7H2,1-2H3,(H,14,15);2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16);2-5,9,11H,6,12H2,1H3,(H,13,14);1-5,8H,6H2;1H4/t16?,18-;;2*9-,11?;;/m1.00../s1.
What are the key properties of (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol?
(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol has a molecular weight of 1091.32 g/mol, XLogP of 8.15, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol is sourced from PubChem (CID 158225359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).