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

• ChemBase ID: 39916
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C(=O)(N1CCC(Nc2ccc(C(C)(C)C)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccc(cc1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-19(2,3)15-7-9-16(10-8-15)21-17-11-13-22(14-12-17)18(23)24-20(4,5)6/h7-10,17,21H,11-14H2,1-6H3
• InChIKey: RNVSJDANLAJUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-tert-butylphenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-tert-butylphenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[4-(tert-butyl)anilino]tetrahydro-1(2H)-pyridinecarboxylate; tert-butyl 4-[4-(tert-butyl)anilino]tetrahydro-1(2H)-pyridinecarboxylate 95%

Database IDs

• CAS Number: 885949-49-5
• MDL Number: MFCD06659533
• PubChem SID: 161003223
• PubChem CID: 2763363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8012857
• LogD (pH = 7.4): 3.916347
• Log P: 3.9180315
• Molar Refractivity: 100.0692 cm^3
• Polarizability: 38.344807 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116 °C; 115-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%