(3R,4S)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 799953
• Molecular Formular: C11H11F2NO2
• Molecular Mass: 227.2073464
• Monoisotopic Mass: 227.07578504
• SMILES: N1C[C@@H]([C@H](C1)c1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1F)F
• InChI: InChI=1S/C11H11F2NO2/c12-6-1-2-7(10(13)3-6)8-4-14-5-9(8)11(15)16/h1-3,8-9,14H,4-5H2,(H,15,16)/t8-,9+/m1/s1
• InChIKey: BZKNJKWNSIUCCI-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4S)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1260605-87-5

CALCULATED PROPERTIES

• Acid pKa: 2.8347688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0965106
• LogD (pH = 7.4): -1.095972
• Log P: -1.0958465
• Molar Refractivity: 53.3197 cm^3
• Polarizability: 20.322891 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee