tert-butyl 6,6-difluoro-2-azaspiro[3.3]heptane-2-carboxylate

• ChemBase ID: 65315
• Molecular Formular: C11H17F2NO2
• Molecular Mass: 233.2549864
• Monoisotopic Mass: 233.12273523
• SMILES: C12(CN(C1)C(=O)OC(C)(C)C)CC(C2)(F)F
• Canonical SMILES: O=C(N1CC2(C1)CC(C2)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H17F2NO2/c1-9(2,3)16-8(15)14-6-10(7-14)4-11(12,13)5-10/h4-7H2,1-3H3
• InChIKey: NABSFZFNNHRMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6,6-difluoro-2-azaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6,6-difluoro-2-azaspiro[3.3]heptane-2-carboxylate
• Synonyms: 6,6-Difluoro-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1264635-66-6
• MDL Number: MFCD18432776
• PubChem SID: 162031054
• PubChem CID: 56962206

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4181235
• LogD (pH = 7.4): 1.4181235
• Log P: 1.4181235
• Molar Refractivity: 54.7388 cm^3
• Polarizability: 21.02354 Å^3
• Polar Surface Area: 29.54 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%