tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C60H82N4O13 — CID 160886328

IUPACtert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)O)CC2=O)cc1.COc1ccc([C@H](C)N2CC(C(=O)OC(C)(C)C)CC2=O)cc1.COc1ccc([C@H](C)N2CC(C)(C(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C19H27NO4.C18H25NO4.C14H17NO4.C9H13NO/c1-13(14-7-9-15(23-6)10-8-14)20-12-19(5,11-16(20)21)17(22)24-18(2,3)4;1-12(13-6-8-15(22-5)9-7-13)19-11-14(10-16(19)20)17(21)23-18(2,3)4;1-9(10-3-5-12(19-2)6-4-10)15-8-11(14(17)18)7-13(15)16;1-7(10)8-3-5-9(11-2)6-4-8/h7-10,13H,11-12H2,1-6H3;6-9,12,14H,10-11H2,1-5H3;3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t13-,19?;12-,14?;9-,11?;7-/m0000/s1
InChIKeySNRKOCRNPMDHDI-AKVRERFDSA-N
MW1067.33 g/mol
LogP9.69
Rot. Bonds14

About tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 160886328) has the molecular formula C60H82N4O13 and a molecular weight of 1067.33 g/mol. Its IUPAC name is tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID160886328
Molecular FormulaC60H82N4O13
Molecular Weight1067.33 g/mol
Exact Mass1066.59
IUPAC Nametert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)O)CC2=O)cc1.COc1ccc([C@H](C)N2CC(C(=O)OC(C)(C)C)CC2=O)cc1.COc1ccc([C@H](C)N2CC(C)(C(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C19H27NO4.C18H25NO4.C14H17NO4.C9H13NO/c1-13(14-7-9-15(23-6)10-8-14)20-12-19(5,11-16(20)21)17(22)24-18(2,3)4;1-12(13-6-8-15(22-5)9-7-13)19-11-14(10-16(19)20)17(21)23-18(2,3)4;1-9(10-3-5-12(19-2)6-4-10)15-8-11(14(17)18)7-13(15)16;1-7(10)8-3-5-9(11-2)6-4-8/h7-10,13H,11-12H2,1-6H3;6-9,12,14H,10-11H2,1-5H3;3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t13-,19?;12-,14?;9-,11?;7-/m0000/s1
InChIKeySNRKOCRNPMDHDI-AKVRERFDSA-N
XLogP9.69
TPSA213.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.33
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-Amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
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2-(3-Carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
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(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid
CID 157140045
(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylidenebutanedioic acid;(1R)-1-(4-methylphenyl)ethanamine
CID 157825545
(4R)-4-(hydroxymethyl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 157878602
4-Amino-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;methyl 1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 157951871
4-(2,2-Difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 158965318
bis(tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate);(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159088483
tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;4-(3,3-dimethylbutanoyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159152472
(3R)-N-methoxy-1-[(1R)-1-(4-methoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide;(3R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
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(4S)-4-(2-methoxyacetyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;methoxyethane;(3S)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 160196267
4-(2-methoxyacetyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;methoxyethane;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 160196268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 160886328) is tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)O)CC2=O)cc1.COc1ccc([C@H](C)N2CC(C(=O)OC(C)(C)C)CC2=O)cc1.COc1ccc([C@H](C)N2CC(C)(C(=O)OC(C)(C)C)CC2=O)cc1.
What is the InChIKey of tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SNRKOCRNPMDHDI-AKVRERFDSA-N. The full InChI is InChI=1S/C19H27NO4.C18H25NO4.C14H17NO4.C9H13NO/c1-13(14-7-9-15(23-6)10-8-14)20-12-19(5,11-16(20)21)17(22)24-18(2,3)4;1-12(13-6-8-15(22-5)9-7-13)19-11-14(10-16(19)20)17(21)23-18(2,3)4;1-9(10-3-5-12(19-2)6-4-10)15-8-11(14(17)18)7-13(15)16;1-7(10)8-3-5-9(11-2)6-4-8/h7-10,13H,11-12H2,1-6H3;6-9,12,14H,10-11H2,1-5H3;3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t13-,19?;12-,14?;9-,11?;7-/m0000/s1.
What are the key properties of tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 1067.33 g/mol, XLogP of 9.69, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 160886328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).