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

• ChemBase ID: 74288
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(CCC(Oc2ccc(cc2)C(=O)O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-8-14(9-11-18)22-13-6-4-12(5-7-13)15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20)
• InChIKey: LUVXDMFUUZGFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)benzoic acid
• IUPAC Traditional name: 4-{[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}benzoic acid
• Synonyms: 4-{[1-(tert-butoxycarbonyl)-4-piperidinyl]oxy}benzoic acid; 4-(4-Carboxyphenoxy)piperidine, N-BOC protected; 4-{[1-(tert-Butoxycarbonyl)piperidin-4-yl]oxy}benzoic acid; 4-(1-(tert-butoxycarbonyl)piperidin-4-yloxy)benzoic acid

Database IDs

• CAS Number: 162046-56-2
• MDL Number: MFCD06658985
• PubChem SID: 162039207
• PubChem CID: 2794649

CALCULATED PROPERTIES

• Acid pKa: 4.358156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2297899
• LogD (pH = 7.4): -0.5197926
• Log P: 2.4001088
• Molar Refractivity: 84.9289 cm^3
• Polarizability: 32.961575 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%