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

• ChemBase ID: 812068
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)Oc1cc(ccc1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-7-13(8-10-18)22-14-6-4-5-12(11-14)15(19)20/h4-6,11,13H,7-10H2,1-3H3,(H,19,20)
• InChIKey: GUHLCCZKORFGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250681-69-7

CALCULATED PROPERTIES

• Acid pKa: 3.8376327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73425096
• LogD (pH = 7.4): -0.8445863
• Log P: 2.4001088
• Molar Refractivity: 84.9289 cm^3
• Polarizability: 32.962097 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%