benzyl (2S,4R)-2-cyano-4-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 296491
• Molecular Formular: C13H13FN2O2
• Molecular Mass: 248.2529232
• Monoisotopic Mass: 248.09610589
• SMILES: c1ccc(cc1)COC(=O)N1C[C@@H](C[C@H]1C#N)F
• Canonical SMILES: F[C@@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)C#N
• InChI: InChI=1S/C13H13FN2O2/c14-11-6-12(7-15)16(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6,8-9H2/t11-,12+/m1/s1
• InChIKey: KVYBNHDQRCKGOO-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,4R)-2-cyano-4-fluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S,4R)-2-cyano-4-fluoropyrrolidine-1-carboxylate
• Synonyms: Benzyl (2S,4R)-2-cyano-4-fluoro-pyrrolidine-1-carboxylate; N-Cbz-trans-4-fluoro-L-prolinonitrile; 1-Benzyloxycarbonyl-(2S,4R)-2-cyano-4-fluoropyrrolidine; 1-苄氧基羰基-(2S,4R)-2-氰基4-氟吡啶烷

Database IDs

• MDL Number: MFCD08458685
• PubChem SID: 180682022
• PubChem CID: 23625065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6579082
• LogD (pH = 7.4): 1.6579082
• Log P: 1.6579082
• Molar Refractivity: 62.4715 cm^3
• Polarizability: 23.986666 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%