1-[(tert-butoxy)carbonyl]-4-(2,2,2-trifluoroethoxy)piperidine-4-carboxylic acid

• ChemBase ID: 262741
• Molecular Formular: C13H20F3NO5
• Molecular Mass: 327.2968096
• Monoisotopic Mass: 327.12935741
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)OCC(F)(F)F)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(OCC(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H20F3NO5/c1-11(2,3)22-10(20)17-6-4-12(5-7-17,9(18)19)21-8-13(14,15)16/h4-8H2,1-3H3,(H,18,19)
• InChIKey: NRFQKVVPSMUFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-(2,2,2-trifluoroethoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-(2,2,2-trifluoroethoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-4-(2,2,2-trifluoroethoxy)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13195869
• PubChem SID: 164318651
• PubChem CID: 45792146

CALCULATED PROPERTIES

• Acid pKa: 3.9738157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17809081
• LogD (pH = 7.4): -1.4611682
• Log P: 1.7127274
• Molar Refractivity: 69.7385 cm^3
• Polarizability: 26.73134 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%