tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate

• ChemBase ID: 42500
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c1(ccc(cc1)[N+](=O)[O-])C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
• InChIKey: XHGPWZQBCGONPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-nitrobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-butyl 4-(4-nitrobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate 95%

Database IDs

• CAS Number: 509073-62-5
• MDL Number: MFCD06659593
• PubChem SID: 162047263
• PubChem CID: 2764459

CALCULATED PROPERTIES

• Log P: 1.9584872
• Molar Refractivity: 88.005 cm^3
• Polarizability: 32.869762 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9584869
• LogD (pH = 7.4): 1.9584872

PROPERTIES

Physical Property

• Melting Point: 144 °C; 144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%