tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

• ChemBase ID: 71349
• Molecular Formular: C17H23N3O6
• Molecular Mass: 365.38102
• Monoisotopic Mass: 365.15868547
• SMILES: c1(c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)14-6-5-12(20(23)24)11-13(14)15(21)25-4/h5-6,11H,7-10H2,1-4H3
• InChIKey: WXDHETYREQPFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate; tert-Butyl 4-[2-(methoxycarbonyl)-4-nitrophenyl]-piperazine-1-carboxylate

Database IDs

• CAS Number: 870703-73-4
• MDL Number: MFCD07369745
• PubChem SID: 162036939
• PubChem CID: 16217873

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7720156
• LogD (pH = 7.4): 2.7720156
• Log P: 2.7720156
• Molar Refractivity: 95.5871 cm^3
• Polarizability: 35.619606 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%