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

C13H14FN3O4 — CID 106258332

IUPAC2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(C(=O)O)c(F)c2)C1=O
InChIInChI=1S/C13H14FN3O4/c1-17-5-4-10(11(17)18)16-13(21)15-7-2-3-8(12(19)20)9(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyGZWJZSUJHBPVEY-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.88
Rot. Bonds3

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

2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 106258332) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID106258332
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(C(=O)O)c(F)c2)C1=O
InChIInChI=1S/C13H14FN3O4/c1-17-5-4-10(11(17)18)16-13(21)15-7-2-3-8(12(19)20)9(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyGZWJZSUJHBPVEY-UHFFFAOYSA-N
XLogP0.88
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258149
4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258228
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 71874830
2-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113251113
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pyridine-3-carboxylic acid
CID 106258258
2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 107793053
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 106258332) is 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is CN1CCC(NC(=O)Nc2ccc(C(=O)O)c(F)c2)C1=O.
What is the InChIKey of 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is GZWJZSUJHBPVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-17-5-4-10(11(17)18)16-13(21)15-7-2-3-8(12(19)20)9(14)6-7/h2-3,6,10H,4-5H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 295.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 106258332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).