tert-butyl 4-(3-aminophenyl)piperidine-1-carboxylate

• ChemBase ID: 800417
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-9-7-12(8-10-18)13-5-4-6-14(17)11-13/h4-6,11-12H,7-10,17H2,1-3H3
• InChIKey: INZSWUJHGMIAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-aminophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-aminophenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(3-aminophenyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 387827-19-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5102232
• LogD (pH = 7.4): 2.532289
• Log P: 2.5325778
• Molar Refractivity: 81.1745 cm^3
• Polarizability: 31.0531 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%