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

• ChemBase ID: 63651
• Molecular Formular: C12H18F3NO3
• Molecular Mass: 281.2714296
• Monoisotopic Mass: 281.1238781
• SMILES: C1C(C(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8H,4-7H2,1-3H3
• InChIKey: WUIDPMIFPWKNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(trifluoroacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(trifluoroacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2,2,2-trifluoroacetyl)-piperidine-1-carboxylate; tert-Butyl 3-(trifluoroacetyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(trifluoroacetyl)piperidine; 3-(Trifluoroacetyl)piperidine, N-BOC protected

Database IDs

• CAS Number: 884512-51-0
• MDL Number: MFCD11501653
• PubChem SID: 162029390
• PubChem CID: 49759206

CALCULATED PROPERTIES

• Acid pKa: 13.526245
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.781287
• LogD (pH = 7.4): 2.7812865
• Log P: 2.781287
• Molar Refractivity: 62.4777 cm^3
• Polarizability: 23.587786 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%