2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acid

• ChemBase ID: 294643
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: O=C(O)c1ccccc1C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20)
• InChIKey: NPKPUCNATSURJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)piperidin-4-yl]benzoic acid
• Synonyms: 2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Database IDs

• CAS Number: 170838-26-3
• MDL Number: MFCD08460729
• PubChem SID: 180680174
• PubChem CID: 22622363

CALCULATED PROPERTIES

• Acid pKa: 3.8860247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3999184
• LogD (pH = 7.4): -0.20166864
• Log P: 3.0190866
• Molar Refractivity: 83.7303 cm^3
• Polarizability: 32.25506 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%