(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 279550
• Molecular Formular: C6H9F2NO2
• Molecular Mass: 165.1379664
• Monoisotopic Mass: 165.06013497
• SMILES: [C@@H]1([C@H](C(F)F)CNC1)C(=O)O
• Canonical SMILES: FC([C@@H]1CNC[C@H]1C(=O)O)F
• InChI: InChI=1S/C6H9F2NO2/c7-5(8)3-1-9-2-4(3)6(10)11/h3-5,9H,1-2H2,(H,10,11)/t3-,4-/m1/s1
• InChIKey: GWUOTCZXZDZSIG-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441570
• PubChem SID: 164335460
• PubChem CID: 54595330

CALCULATED PROPERTIES

• Acid pKa: 3.2600522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.650508
• LogD (pH = 7.4): -2.648692
• Log P: -2.6485934
• Molar Refractivity: 32.6831 cm^3
• Polarizability: 12.850205 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.093

Product Information

• Purity: 95%