4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid

C13H14N2O4 — CID 168696744

IUPAC4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC(C(N)=O)CC1=O
InChIInChI=1S/C13H14N2O4/c1-7-4-8(13(18)19)2-3-10(7)15-6-9(12(14)17)5-11(15)16/h2-4,9H,5-6H2,1H3,(H2,14,17)(H,18,19)
InChIKeyQBRWNJUJFJCVAI-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.53
Rot. Bonds3

About 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid

4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid (PubChem CID 168696744) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
PubChem CID168696744
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC(C(N)=O)CC1=O
InChIInChI=1S/C13H14N2O4/c1-7-4-8(13(18)19)2-3-10(7)15-6-9(12(14)17)5-11(15)16/h2-4,9H,5-6H2,1H3,(H2,14,17)(H,18,19)
InChIKeyQBRWNJUJFJCVAI-UHFFFAOYSA-N
XLogP0.53
TPSA100.70 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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
(3S)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 94675568
6-(4-carbamoyl-2-oxopyrrolidin-1-yl)naphthalene-2-carboxylic acid
CID 168698344
1-(4,5-dichloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696708
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873676
(3S)-1-(4-carbamoyl-2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076113
1-(2-amino-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696812
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
CID 168697968
1-(2,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696695
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701
1-(5-acetyl-2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696136

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid (CID 168696744) is 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CC(C(N)=O)CC1=O.
What is the InChIKey of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid?
The InChIKey is QBRWNJUJFJCVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-4-8(13(18)19)2-3-10(7)15-6-9(12(14)17)5-11(15)16/h2-4,9H,5-6H2,1H3,(H2,14,17)(H,18,19).
What are the key properties of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid?
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 168696744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).