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

C20H20N2O4 — CID 50928066

IUPAC3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(CN2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13-5-7-14(8-6-13)11-22-12-16(10-18(22)23)19(24)21-17-4-2-3-15(9-17)20(25)26/h2-9,16H,10-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyGXUQFQABKJEQKB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.68
Rot. Bonds5

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

3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 50928066) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID50928066
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(CN2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13-5-7-14(8-6-13)11-22-12-16(10-18(22)23)19(24)21-17-4-2-3-15(9-17)20(25)26/h2-9,16H,10-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyGXUQFQABKJEQKB-UHFFFAOYSA-N
XLogP2.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45132860
1-[(3-bromophenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46109647
(3R)-N-(3-acetamidophenyl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29130415
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
(3S)-N-(4-amino-3,5-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51858383
1-[(4-chlorophenyl)methyl]-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650919
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55891516
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51064472
(3S)-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017840
N-(3-acetamidophenyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 113184138

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (CID 50928066) is 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is Cc1ccc(CN2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)cc1.
What is the InChIKey of 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is GXUQFQABKJEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-5-7-14(8-6-13)11-22-12-16(10-18(22)23)19(24)21-17-4-2-3-15(9-17)20(25)26/h2-9,16H,10-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 50928066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).