3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid

C12H11FN2O4 — CID 103871800

IUPAC3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)N1
InChIInChI=1S/C12H11FN2O4/c13-7-5-6(12(18)19)1-2-8(7)15-11(17)9-3-4-10(16)14-9/h1-2,5,9H,3-4H2,(H,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyYGUNWUXLWFVPGL-VIFPVBQESA-N
MW266.23 g/mol
LogP0.74
Rot. Bonds3

About 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid

3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 103871800) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID103871800
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)N1
InChIInChI=1S/C12H11FN2O4/c13-7-5-6(12(18)19)1-2-8(7)15-11(17)9-3-4-10(16)14-9/h1-2,5,9H,3-4H2,(H,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyYGUNWUXLWFVPGL-VIFPVBQESA-N
XLogP0.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 63190046
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
5-iodo-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 55178259
N-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110689759
N-(2-bromo-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103754877
(2S)-N-(2-amino-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 95039569
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122108113
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
CID 79208389
2-hydroxy-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 114039518
3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pyridine-4-carboxylic acid
CID 114039454

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid (CID 103871800) is 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid is O=C1CC[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)N1.
What is the InChIKey of 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is YGUNWUXLWFVPGL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-7-5-6(12(18)19)1-2-8(7)15-11(17)9-3-4-10(16)14-9/h1-2,5,9H,3-4H2,(H,14,16)(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid?
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 266.23 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 3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 103871800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).