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

C60H82N4O12 — CID 159152472

IUPACtert-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
SMILESCOc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)CC(C)(C)C)CC2=O)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
InChIInChI=1S/C19H27NO3.C18H25NO4.C14H17NO4.C9H13NO/c1-13(14-6-8-16(23-5)9-7-14)20-12-15(10-18(20)22)17(21)11-19(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/h6-9,13,15H,10-12H2,1-5H3;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-,15?;12-,14?;9-,11?;7-/m0000/s1
InChIKeyKJMBKAHMVZTIIS-JTOPGNTGSA-N
MW1051.33 g/mol
LogP9.96
Rot. Bonds15

About 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

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 (PubChem CID 159152472) has the molecular formula C60H82N4O12 and a molecular weight of 1051.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159152472
Molecular FormulaC60H82N4O12
Molecular Weight1051.33 g/mol
Exact Mass1050.59
IUPAC Nametert-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
SMILESCOc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)CC(C)(C)C)CC2=O)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
InChIInChI=1S/C19H27NO3.C18H25NO4.C14H17NO4.C9H13NO/c1-13(14-6-8-16(23-5)9-7-14)20-12-15(10-18(20)22)17(21)11-19(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/h6-9,13,15H,10-12H2,1-5H3;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-,15?;12-,14?;9-,11?;7-/m0000/s1
InChIKeyKJMBKAHMVZTIIS-JTOPGNTGSA-N
XLogP9.96
TPSA204.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.33
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

(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
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]hexan-1-one;13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]-6,13-dioxotridecanoic acid;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]tetradecane-1,8,13-trione;6-oxoheptanoic acid
CID 157434080
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
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 159048942
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
3-(Aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 159663525
tert-butyl 2-[(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decan-7-yl]acetate;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid
CID 160476386
tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 160717032
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
(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 160986862
Tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride
CID 161409941
(1R)-1-(4-methoxyphenyl)ethanamine;1-[(1R)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid;2-methylbutanedioic acid
CID 162150105

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H](C)N)cc1.COc1ccc([C@H](C)N2CC(C(=O)CC(C)(C)C)CC2=O)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.
What is the InChIKey of 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?
The InChIKey is KJMBKAHMVZTIIS-JTOPGNTGSA-N. The full InChI is InChI=1S/C19H27NO3.C18H25NO4.C14H17NO4.C9H13NO/c1-13(14-6-8-16(23-5)9-7-14)20-12-15(10-18(20)22)17(21)11-19(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/h6-9,13,15H,10-12H2,1-5H3;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-,15?;12-,14?;9-,11?;7-/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 1051.33 g/mol, XLogP of 9.96, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159152472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).