tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate

• ChemBase ID: 268694
• Molecular Formular: C13H21F3N2O3
• Molecular Mass: 310.3126496
• Monoisotopic Mass: 310.1504272
• SMILES: C(=O)(N1CCC(NC(=O)OC(C)(C)C)CC1)CC(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)17-9-4-6-18(7-5-9)10(19)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20)
• InChIKey: WWQJUODPUOCRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD16622185
• PubChem SID: 164324604
• PubChem CID: 47003393

CALCULATED PROPERTIES

• Acid pKa: 10.866615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1853001
• LogD (pH = 7.4): 1.1851538
• Log P: 1.1853019
• Molar Refractivity: 70.0735 cm^3
• Polarizability: 26.556425 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%