tert-butyl 4-[3-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

• ChemBase ID: 44535
• Molecular Formular: C17H23N3O6
• Molecular Mass: 365.38102
• Monoisotopic Mass: 365.15868547
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1ccc(c(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)12-5-6-14(20(23)24)13(11-12)15(21)25-4/h5-6,11H,7-10H2,1-4H3
• InChIKey: IEIYBNLJOYSSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(methoxycarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[3-(methoxycarbonyl)-4-nitrophenyl]-tetrahydro-1(2H)-pyrazinecarboxylate; tert-butyl 4-[3-(methoxycarbonyl)-4-nitrophenyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD11841018
• PubChem SID: 162049298
• PubChem CID: 36597507

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: 35.622185 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%