tert-butyl 4-oxo-3-(trifluoroacetyl)piperidine-1-carboxylate

• ChemBase ID: 61696
• Molecular Formular: C12H16F3NO4
• Molecular Mass: 295.2549496
• Monoisotopic Mass: 295.10314266
• SMILES: C1(C(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CCC1=O
• Canonical SMILES: O=C1CCN(CC1C(=O)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-5-4-8(17)7(6-16)9(18)12(13,14)15/h7H,4-6H2,1-3H3
• InChIKey: SLHNDMPEIUPCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-3-(trifluoroacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-3-(trifluoroacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-oxo-3-(trifluoroacetyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18910073
• PubChem SID: 162027437
• PubChem CID: 53249940

CALCULATED PROPERTIES

• Acid pKa: 8.640759
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2695994
• LogD (pH = 7.4): 2.2458522
• Log P: 2.269911
• Molar Refractivity: 63.0169 cm^3
• Polarizability: 23.790352 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46 °C; 44-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%