4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid

C13H14N2O4 — CID 119184714

IUPAC4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESCN1CC(NC(=O)c2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C13H14N2O4/c1-15-7-10(6-11(15)16)14-12(17)8-2-4-9(5-3-8)13(18)19/h2-5,10H,6-7H2,1H3,(H,14,17)(H,18,19)
InChIKeyMDKUMMFUKIKFJN-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.35
Rot. Bonds3

About 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid

4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid (PubChem CID 119184714) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
PubChem CID119184714
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESCN1CC(NC(=O)c2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C13H14N2O4/c1-15-7-10(6-11(15)16)14-12(17)8-2-4-9(5-3-8)13(18)19/h2-5,10H,6-7H2,1H3,(H,14,17)(H,18,19)
InChIKeyMDKUMMFUKIKFJN-UHFFFAOYSA-N
XLogP0.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736486
3,4-dichloro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736500
N-(1-methyl-5-oxopyrrolidin-3-yl)-3-phenylbenzamide
CID 110736530
N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-4-(5-oxo-1H-tetrazol-4-yl)benzamide
CID 166337265
methyl 3-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoate
CID 60616666
N-(1-methyl-5-oxopyrrolidin-3-yl)-3-oxo-3-phenylpropanamide
CID 110473177
N-(1-methyl-2,6-dioxopiperidin-4-yl)benzamide
CID 523504
2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 45241383
4-methyl-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547112
N-(1-methyl-5-oxopyrrolidin-3-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 110745997
N-[(3R,7R)-1-methyl-7-(4-methylpiperazine-1-carbonyl)-9-oxoazonan-3-yl]benzamide
CID 100618985
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid (CID 119184714) is 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid is CN1CC(NC(=O)c2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is MDKUMMFUKIKFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-15-7-10(6-11(15)16)14-12(17)8-2-4-9(5-3-8)13(18)19/h2-5,10H,6-7H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 119184714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).