4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C21H22N2O5 — CID 108788320

IUPAC4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C21H22N2O5/c1-13-3-8-18(28-2)17(9-13)23-12-16(10-19(23)24)20(25)22-11-14-4-6-15(7-5-14)21(26)27/h3-9,16H,10-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYJCZSKWMQHYMSA-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.37
Rot. Bonds6

About 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 108788320) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID108788320
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C21H22N2O5/c1-13-3-8-18(28-2)17(9-13)23-12-16(10-19(23)24)20(25)22-11-14-4-6-15(7-5-14)21(26)27/h3-9,16H,10-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYJCZSKWMQHYMSA-UHFFFAOYSA-N
XLogP2.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17191897
1-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51149994
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 85002063
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78823927
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226436
3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
CID 108801215
1-(2-methoxy-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55587450
(3R)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 9363496
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 9363499
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26954643

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 108788320) is 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is COc1ccc(C)cc1N1CC(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YJCZSKWMQHYMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-3-8-18(28-2)17(9-13)23-12-16(10-19(23)24)20(25)22-11-14-4-6-15(7-5-14)21(26)27/h3-9,16H,10-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108788320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).