tert-butyl 4-[(4-methoxyphenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 80444
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)OC(C)(C)C)CCC(Nc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)NC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-9-14(10-12-19)18-13-5-7-15(21-4)8-6-13/h5-8,14,18H,9-12H2,1-4H3
• InChIKey: ZSUFBKHEFBKBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-methoxyphenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-methoxyphenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-methoxyanilino)tetrahydropyridine-1-carboxylate; 4-[(4-Methoxyphenyl)amino]piperidine, N1-BOC protected

Database IDs

• CAS Number: 306934-84-9
• MDL Number: MFCD02102341
• PubChem SID: 162067564
• PubChem CID: 2776119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.779379
• LogD (pH = 7.4): 2.2059107
• Log P: 2.215304
• Molar Refractivity: 87.8665 cm^3
• Polarizability: 33.575397 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true