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

• ChemBase ID: 116414
• Molecular Formular: C12H11F2NO3
• Molecular Mass: 255.2174464
• Monoisotopic Mass: 255.07069966
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(F)cccc1F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C12H11F2NO3/c13-9-2-1-3-10(14)8(9)6-15-5-7(12(17)18)4-11(15)16/h1-3,7H,4-6H2,(H,17,18)
• InChIKey: LMXMCRSCDJNUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743236
• PubChem SID: 162101669
• PubChem CID: 17823352

CALCULATED PROPERTIES

• Acid pKa: 3.7146668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75204253
• LogD (pH = 7.4): -2.2669098
• Log P: 1.0325958
• Molar Refractivity: 58.2859 cm^3
• Polarizability: 21.949251 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.89

Product Information

• Purity: 95+%