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

• ChemBase ID: 813635
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)c1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-13(9-11-18)12-4-6-14(7-5-12)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)
• InChIKey: YCNVQGGUCDVTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acid
• IUPAC Traditional name: 4-[1-(tert-butoxycarbonyl)piperidin-4-yl]benzoic acid
• Synonyms: N-BOC-4-(4-CARBOXYPHENYL) PIPERIDINE

Database IDs

• CAS Number: 149353-75-3

CALCULATED PROPERTIES

• Acid pKa: 4.0673985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5741961
• LogD (pH = 7.4): -0.100058876
• Log P: 3.0190866
• Molar Refractivity: 83.7303 cm^3
• Polarizability: 32.25481 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%