1-[(tert-butoxy)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 261579
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Oc1ccccc1
• InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-11-9-17(10-12-18,14(19)20)22-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
• InChIKey: HXFOWFRUWADNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12912928
• PubChem SID: 164317489
• PubChem CID: 45791838

CALCULATED PROPERTIES

• Acid pKa: 3.825398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7709871
• LogD (pH = 7.4): -0.80187815
• Log P: 2.4486563
• Molar Refractivity: 83.7971 cm^3
• Polarizability: 32.99027 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%