4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid

C12H10F2N2O4 — CID 168698325

IUPAC4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
SMILESNC(=O)C1CC(=O)N(c2ccc(C(=O)O)c(F)c2F)C1
InChIInChI=1S/C12H10F2N2O4/c13-9-6(12(19)20)1-2-7(10(9)14)16-4-5(11(15)18)3-8(16)17/h1-2,5H,3-4H2,(H2,15,18)(H,19,20)
InChIKeyAIMLYXGELZIEGY-UHFFFAOYSA-N
MW284.22 g/mol
LogP0.50
Rot. Bonds3

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

4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid (PubChem CID 168698325) has the molecular formula C12H10F2N2O4 and a molecular weight of 284.22 g/mol. Its IUPAC name is 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
PubChem CID168698325
Molecular FormulaC12H10F2N2O4
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
SMILESNC(=O)C1CC(=O)N(c2ccc(C(=O)O)c(F)c2F)C1
InChIInChI=1S/C12H10F2N2O4/c13-9-6(12(19)20)1-2-7(10(9)14)16-4-5(11(15)18)3-8(16)17/h1-2,5H,3-4H2,(H2,15,18)(H,19,20)
InChIKeyAIMLYXGELZIEGY-UHFFFAOYSA-N
XLogP0.50
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168697665
1-(2,3-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698402
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672081
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
CID 168697968
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
CID 168696744
1-(3,5-dichloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697676
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 168697904
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid (CID 168698325) is 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid is NC(=O)C1CC(=O)N(c2ccc(C(=O)O)c(F)c2F)C1.
What is the InChIKey of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid?
The InChIKey is AIMLYXGELZIEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4/c13-9-6(12(19)20)1-2-7(10(9)14)16-4-5(11(15)18)3-8(16)17/h1-2,5H,3-4H2,(H2,15,18)(H,19,20).
What are the key properties of 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid?
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid has a molecular weight of 284.22 g/mol, XLogP of 0.50, 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)-2,3-difluorobenzoic acid is sourced from PubChem (CID 168698325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).