4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid

C17H23NO4 — CID 935095

IUPAC4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1
InChIInChI=1S/C17H23NO4/c1-22-14-6-4-13(5-7-14)17(10-2-3-11-17)12-18-15(19)8-9-16(20)21/h4-7H,2-3,8-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyWSKXSBFOSRSGFT-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.49
Rot. Bonds7

About 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid

4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid (PubChem CID 935095) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid
PubChem CID935095
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1
InChIInChI=1S/C17H23NO4/c1-22-14-6-4-13(5-7-14)17(10-2-3-11-17)12-18-15(19)8-9-16(20)21/h4-7H,2-3,8-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyWSKXSBFOSRSGFT-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Embutramide
CID 27453
1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopentanecarboxamide
CID 976659
6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
6-{[(4-Methoxybenzyl)amino]carbonyl}-4-methylcyclohex-3-ene-1-carboxylic acid
CID 22331392
Methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841264
1-[2-(4-Methoxy-phenyl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid
CID 2959483
4-Methoxy-2-[(1-{[3-(4-methoxyphenyl)propyl]carbamoyl}cyclopentyl)methyl]butanoic acid
CID 10111049
4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
CID 10178427
US8822534, Example 5-7
CID 59607629
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607793
hnpsPLA2-IIa Inhibitor, 2k
CID 57339614
hnpsPLA2-IIa Inhibitor, 2p
CID 57339619

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid (CID 935095) is 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid is COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid?
The InChIKey is WSKXSBFOSRSGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-22-14-6-4-13(5-7-14)17(10-2-3-11-17)12-18-15(19)8-9-16(20)21/h4-7H,2-3,8-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid?
4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 935095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).