2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]acetic acid

• ChemBase ID: 799436
• Molecular Formular: C6H9F2NO2
• Molecular Mass: 165.1379664
• Monoisotopic Mass: 165.06013497
• SMILES: C(C(=O)O)N1C[C@H]([C@@H](C1)F)F
• Canonical SMILES: F[C@@H]1CN(C[C@H]1F)CC(=O)O
• InChI: InChI=1S/C6H9F2NO2/c7-4-1-9(2-5(4)8)3-6(10)11/h4-5H,1-3H2,(H,10,11)/t4-,5-/m1/s1
• InChIKey: KSGLATXBKQKFKB-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4R)-3,4-difluoropyrrolidin-1-yl]acetic acid
• Synonyms: 2-((3R,4R)-3,4-difluoropyrrolidin-1-yl)acetic acid

CALCULATED PROPERTIES

• Acid pKa: 2.8891435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5451918
• LogD (pH = 7.4): -3.0748522
• Log P: -1.1340544
• Molar Refractivity: 32.6445 cm^3
• Polarizability: 12.84493 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%