tert-butyl 6,6-difluoro-2-azabicyclo[3.1.0]hexane-2-carboxylate

• ChemBase ID: 236926
• Molecular Formular: C10H15F2NO2
• Molecular Mass: 219.2284064
• Monoisotopic Mass: 219.10708517
• SMILES: CC(C)(C)OC(=O)N1CCC2C1C2(F)F
• Canonical SMILES: O=C(N1CCC2C1C2(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H15F2NO2/c1-9(2,3)15-8(14)13-5-4-6-7(13)10(6,11)12/h6-7H,4-5H2,1-3H3
• InChIKey: RYCLZPJKWUKFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6,6-difluoro-2-azabicyclo[3.1.0]hexane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6,6-difluoro-2-azabicyclo[3.1.0]hexane-2-carboxylate
• Synonyms: tert-butyl 6,6-difluoro-2-azabicyclo[3.1.0]hexane-2-carboxylate

Database IDs

• MDL Number: MFCD22196621
• PubChem SID: 164292836
• PubChem CID: 71755802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8501215
• LogD (pH = 7.4): 1.8501215
• Log P: 1.8501215
• Molar Refractivity: 49.4011 cm^3
• Polarizability: 19.217281 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%