benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 799433
• Molecular Formular: C13H16FNO3
• Molecular Mass: 253.2694432
• Monoisotopic Mass: 253.1114216
• SMILES: N1(C(CC(C1)O)CF)C(=O)OCc1ccccc1
• Canonical SMILES: FCC1CC(CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C13H16FNO3/c14-7-11-6-12(16)8-15(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2
• InChIKey: OKPKDJNOAPJUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: (2S,4R)-benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate; (2R,4R)-benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 14.808346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2796848
• LogD (pH = 7.4): 1.2796848
• Log P: 1.2796848
• Molar Refractivity: 63.6248 cm^3
• Polarizability: 24.763775 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%