4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

C13H15N3O4 — CID 106258149

IUPAC4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H15N3O4/c1-16-7-6-10(11(16)17)15-13(20)14-9-4-2-8(3-5-9)12(18)19/h2-5,10H,6-7H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyLHQHITWICWBTDN-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.74
Rot. Bonds3

About 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 106258149) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID106258149
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H15N3O4/c1-16-7-6-10(11(16)17)15-13(20)14-9-4-2-8(3-5-9)12(18)19/h2-5,10H,6-7H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyLHQHITWICWBTDN-UHFFFAOYSA-N
XLogP0.74
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pyridine-3-carboxylic acid
CID 106258258
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 71874830
2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258105
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725
4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106252963
4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258228
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186
1-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-3-(1-propan-2-ylindazol-6-yl)urea
CID 97215300
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 124606992
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 106258149) is 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is CN1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is LHQHITWICWBTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-16-7-6-10(11(16)17)15-13(20)14-9-4-2-8(3-5-9)12(18)19/h2-5,10H,6-7H2,1H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 106258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).