tert-butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 296473
• Molecular Formular: C10H15FN2O2
• Molecular Mass: 214.2367032
• Monoisotopic Mass: 214.11175595
• SMILES: CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C#N)F
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
• InChIKey: QAKRZINKSNCLEV-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate
• Synonyms: N-Boc-cis-4-fluoro-L-prolinonitrile; 1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine; 1-Boc-(2S,4S)-2-氰-4-氟吡咯烷

Database IDs

• CAS Number: 426844-76-0
• MDL Number: MFCD09263600
• PubChem SID: 180682004
• PubChem CID: 18453438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9873947
• LogD (pH = 7.4): 0.9873947
• Log P: 0.9873947
• Molar Refractivity: 51.6645 cm^3
• Polarizability: 19.986238 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°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