tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate

• ChemBase ID: 65113
• Molecular Formular: C10H15F2NO3
• Molecular Mass: 235.2278064
• Monoisotopic Mass: 235.10199979
• SMILES: C1(CN(CCC1=O)C(=O)OC(C)(C)C)(F)F
• Canonical SMILES: O=C(N1CCC(=O)C(C1)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13/h4-6H2,1-3H3
• InChIKey: GDZBFUOJMJSIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate hydrate

Database IDs

• CAS Number: 1215071-17-2
• MDL Number: MFCD19443979
• PubChem SID: 162030852
• PubChem CID: 56776981

CALCULATED PROPERTIES

• Acid pKa: 14.660783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8412863
• LogD (pH = 7.4): 1.8412863
• Log P: 1.8412863
• Molar Refractivity: 52.2827 cm^3
• Polarizability: 20.09373 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%