tert-butyl 4-(3-acetyl-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 40202
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: c1(ccc(c(c1)C(=O)C)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)C(=O)C)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C17H23N3O5/c1-12(21)14-11-13(5-6-15(14)20(23)24)18-7-9-19(10-8-18)16(22)25-17(2,3)4/h5-6,11H,7-10H2,1-4H3
• InChIKey: CUWRBGCBLGPNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-acetyl-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-acetyl-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-acetyl-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate; 2'-Nitro-5'-piperazin-1-ylacetophenone, N4-BOC protected; 4-(3-Acetyl-4-nitrophenyl)piperazine, N1-BOC protected

Database IDs

• MDL Number: MFCD08276930
• PubChem SID: 162044965
• PubChem CID: 18525967

CALCULATED PROPERTIES

• Acid pKa: 14.831592
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.326186
• LogD (pH = 7.4): 2.3261862
• Log P: 2.3261862
• Molar Refractivity: 93.9646 cm^3
• Polarizability: 34.891 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%