(2S)-4,4-difluoropyrrolidine-2-carboxylic acid

• ChemBase ID: 802341
• Molecular Formular: C5H7F2NO2
• Molecular Mass: 151.1113864
• Monoisotopic Mass: 151.04448491
• SMILES: N1CC(C[C@H]1C(=O)O)(F)F
• Canonical SMILES: OC(=O)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C5H7F2NO2/c6-5(7)1-3(4(9)10)8-2-5/h3,8H,1-2H2,(H,9,10)/t3-/m0/s1
• InChIKey: ZPBIYZHGBPBZCK-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4,4-difluoropyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-4,4-difluoropyrrolidine-2-carboxylic acid
• Synonyms: 4,4-DIFLUORO-L-PROLINE

Database IDs

• CAS Number: 52683-81-5

CALCULATED PROPERTIES

• Acid pKa: 2.5296175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0773642
• LogD (pH = 7.4): -2.7102432
• Log P: -2.0612683
• Molar Refractivity: 27.6741 cm^3
• Polarizability: 11.081772 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%