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

• ChemBase ID: 44400
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C1CN(CCC1Nc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-10-8-13(9-11-18)17-12-4-6-14(7-5-12)19(21)22/h4-7,13,17H,8-11H2,1-3H3
• InChIKey: JXTFWZONKMNENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-nitrophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-nitrophenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-nitroanilino)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 333986-61-1
• MDL Number: MFCD11553055
• PubChem SID: 162049163
• PubChem CID: 22028451

CALCULATED PROPERTIES

• Acid pKa: 16.959393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3129547
• LogD (pH = 7.4): 2.3129594
• Log P: 2.3129594
• Molar Refractivity: 88.728 cm^3
• Polarizability: 32.9581 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 189 °C; 188-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%