3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acid

• ChemBase ID: 289844
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: O=C(O)c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1
• Canonical SMILES: O=C(N1CCC(CC1)c1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-9-7-12(8-10-18)13-5-4-6-14(11-13)15(19)20/h4-6,11-12H,7-10H2,1-3H3,(H,19,20)
• InChIKey: PDPYHAXCPUSEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)piperidin-4-yl]benzoic acid
• Synonyms: 3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Database IDs

• CAS Number: 828243-30-7
• PubChem SID: 180675375
• PubChem CID: 45073791

CALCULATED PROPERTIES

• Acid pKa: 4.04176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5496544
• LogD (pH = 7.4): -0.115543015
• Log P: 3.0190866
• Molar Refractivity: 83.7303 cm^3
• Polarizability: 32.254845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%