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

• ChemBase ID: 98520
• Molecular Formular: C5H8FNO2
• Molecular Mass: 133.1209232
• Monoisotopic Mass: 133.05390672
• SMILES: F[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
• InChIKey: ZIWHMENIDGOELV-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-fluoropyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-fluoropyrrolidine-2-carboxylic acid
• Synonyms: cis-4-Fluoro-L-proline; (2S,4S)-4-Fluoropyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 6745-32-0; 2438-57-5
• MDL Number: MFCD02683983
• PubChem SID: 162084937
• PubChem CID: 10057550

CALCULATED PROPERTIES

• Acid pKa: 1.6705203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8249822
• LogD (pH = 7.4): -2.8271034
• Log P: -2.8250058
• Molar Refractivity: 27.6901 cm^3
• Polarizability: 11.141604 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.12

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%