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

C21H22N2O5 — CID 108801215

IUPAC3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)Nc2cc(C(=O)O)ccc2C)CC1=O
InChIInChI=1S/C21H22N2O5/c1-12-4-7-18(28-3)17(8-12)23-11-15(10-19(23)24)20(25)22-16-9-14(21(26)27)6-5-13(16)2/h4-9,15H,10-11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyJATOAYKIYFPGNQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.00
Rot. Bonds5

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

3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid (PubChem CID 108801215) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
PubChem CID108801215
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)Nc2cc(C(=O)O)ccc2C)CC1=O
InChIInChI=1S/C21H22N2O5/c1-12-4-7-18(28-3)17(8-12)23-11-15(10-19(23)24)20(25)22-16-9-14(21(26)27)6-5-13(16)2/h4-9,15H,10-11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyJATOAYKIYFPGNQ-UHFFFAOYSA-N
XLogP3.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191894
N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885963
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502369
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108788320
1-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573632
(3R)-N-(2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9098300
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
N-(2,6-dichlorophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188236
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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid (CID 108801215) is 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid is COc1ccc(C)cc1N1CC(C(=O)Nc2cc(C(=O)O)ccc2C)CC1=O.
What is the InChIKey of 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid?
The InChIKey is JATOAYKIYFPGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-4-7-18(28-3)17(8-12)23-11-15(10-19(23)24)20(25)22-16-9-14(21(26)27)6-5-13(16)2/h4-9,15H,10-11H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid?
3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 108801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).