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

C59H80N4O13 — CID 159088483

IUPACbis(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(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/2C18H25NO4.C14H17NO4.C9H13NO/c2*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/h2*6-9,12,14H,10-11H2,1-5H3;3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t2*12-,14?;9-,11?;7-/m0000/s1
InChIKeyKBTHVMGGTJOOTH-HUSXAJGGSA-N
MW1053.30 g/mol
LogP9.30
Rot. Bonds14

About 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

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 (PubChem CID 159088483) has the molecular formula C59H80N4O13 and a molecular weight of 1053.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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 CID159088483
Molecular FormulaC59H80N4O13
Molecular Weight1053.30 g/mol
Exact Mass1052.57
IUPAC Namebis(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(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/2C18H25NO4.C14H17NO4.C9H13NO/c2*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/h2*6-9,12,14H,10-11H2,1-5H3;3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t2*12-,14?;9-,11?;7-/m0000/s1
InChIKeyKBTHVMGGTJOOTH-HUSXAJGGSA-N
XLogP9.30
TPSA213.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.30
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

4-Monomethoxytritylglycyl-prolyl-glycyl-prolyl-glycyl-proline
CID 129759780
4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid
CID 67602502
(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
(4R)-4-[(1R)-1-hydroxy-2-methoxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1S)-1-hydroxy-2-methoxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(oxiran-2-yl)pyrrolidin-2-one
CID 158860384
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
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
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
(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
CID 160135626
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(=O)OC(C)(C)C)CC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is KBTHVMGGTJOOTH-HUSXAJGGSA-N. The full InChI is InChI=1S/2C18H25NO4.C14H17NO4.C9H13NO/c2*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/h2*6-9,12,14H,10-11H2,1-5H3;3-6,9,11H,7-8H2,1-2H3,(H,17,18);3-7H,10H2,1-2H3/t2*12-,14?;9-,11?;7-/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 1053.30 g/mol, XLogP of 9.30, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159088483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).