1-[(tert-butoxy)carbonyl]-4-cyclopropylpiperidine-4-carboxylic acid

• ChemBase ID: 162558
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C1CN(CCC1(C1CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C1CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-8-6-14(7-9-15,11(16)17)10-4-5-10/h10H,4-9H2,1-3H3,(H,16,17)
• InChIKey: VEGQCXJWRBSFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-cyclopropylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-cyclopropylpiperidine-4-carboxylic acid
• Synonyms: N-Boc-4-cyclopropylpiperidine-4-carboxylic Acid

Database IDs

• PubChem SID: 162256693
• PubChem CID: 71314157

CALCULATED PROPERTIES

• Acid pKa: 4.469537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91950274
• LogD (pH = 7.4): -0.84614825
• Log P: 1.9873013
• Molar Refractivity: 69.9188 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B646220

A 1,4-substituted piperidine derivative.