tert-butyl 4-(2-aminobenzamido)piperidine-1-carboxylate

• ChemBase ID: 54664
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N1CCC(NC(=O)c2c(N)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-12(9-11-20)19-15(21)13-6-4-5-7-14(13)18/h4-7,12H,8-11,18H2,1-3H3,(H,19,21)
• InChIKey: ONNHWRRTROXKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminobenzamido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminobenzamido)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(2-aminobenzene)amido]piperidine-1-carboxylate; 4-[(2-Aminobenzoyl)amino]piperidine, N1-BOC protected 95+%; tert-Butyl 4-[(2-aminobenzoyl)amino]piperidine-1-carboxylate; 2-Amino-N-[4-(tert-butoxycarbonyl)piperidin-4-yl]benzamide

Database IDs

• CAS Number: 1021284-59-2
• MDL Number: MFCD08690356
• PubChem SID: 162059427
• PubChem CID: 46344362

CALCULATED PROPERTIES

• Acid pKa: 15.504673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7948153
• LogD (pH = 7.4): 1.7955778
• Log P: 1.7955874
• Molar Refractivity: 89.885 cm^3
• Polarizability: 33.907124 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%