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

• ChemBase ID: 260964
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(Nc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-11-9-17(10-12-19,14(20)21)18-13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3,(H,20,21)
• InChIKey: WQDYHDDZLRURKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912781
• PubChem SID: 164316874
• PubChem CID: 45791677

CALCULATED PROPERTIES

• Acid pKa: 2.8931649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7344137
• LogD (pH = 7.4): -0.885016
• Log P: 1.5294956
• Molar Refractivity: 87.5277 cm^3
• Polarizability: 33.43933 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%