1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 246515
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(F)cccc1F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1c(F)cccc1F
• InChI: InChI=1S/C11H9F2NO3/c12-7-2-1-3-8(13)10(7)14-5-6(11(16)17)4-9(14)15/h1-3,6H,4-5H2,(H,16,17)
• InChIKey: KOQJSUJYOHBXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10692043
• PubChem SID: 164302425
• PubChem CID: 43123866

CALCULATED PROPERTIES

• Acid pKa: 3.5141969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0119406
• LogD (pH = 7.4): -2.4050157
• Log P: 0.9660811
• Molar Refractivity: 53.4509 cm^3
• Polarizability: 20.140465 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%