2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid

C13H11F2NO5 — CID 168694468

IUPAC2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESCOC(=O)C1CC(=O)N(c2ccc(F)c(C(=O)O)c2F)C1
InChIInChI=1S/C13H11F2NO5/c1-21-13(20)6-4-9(17)16(5-6)8-3-2-7(14)10(11(8)15)12(18)19/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyNJVXFKGLQMFOEO-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.19
Rot. Bonds3

About 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid

2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168694468) has the molecular formula C13H11F2NO5 and a molecular weight of 299.23 g/mol. Its IUPAC name is 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168694468
Molecular FormulaC13H11F2NO5
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC Name2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESCOC(=O)C1CC(=O)N(c2ccc(F)c(C(=O)O)c2F)C1
InChIInChI=1S/C13H11F2NO5/c1-21-13(20)6-4-9(17)16(5-6)8-3-2-7(14)10(11(8)15)12(18)19/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyNJVXFKGLQMFOEO-UHFFFAOYSA-N
XLogP1.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
CID 168501979
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693295

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168694468) is 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid is COC(=O)C1CC(=O)N(c2ccc(F)c(C(=O)O)c2F)C1.
What is the InChIKey of 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is NJVXFKGLQMFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO5/c1-21-13(20)6-4-9(17)16(5-6)8-3-2-7(14)10(11(8)15)12(18)19/h2-3,6H,4-5H2,1H3,(H,18,19).
What are the key properties of 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid?
2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 299.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168694468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).