tert-butyl 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 293228
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: O=C(N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H20N4O4/c1-16(2,3)24-15(21)19-8-6-18(7-9-19)14-5-4-13(20(22)23)10-12(14)11-17/h4-5,10H,6-9H2,1-3H3
• InChIKey: GGHJQNYGQBUGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 288251-87-6
• PubChem SID: 180678759
• PubChem CID: 22227995

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6246347
• LogD (pH = 7.4): 2.6246347
• Log P: 2.6246347
• Molar Refractivity: 88.2792 cm^3
• Polarizability: 32.98143 Å^3
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%