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

• ChemBase ID: 66484
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)19(21)22/h4-7H,8-12H2,1-3H3
• InChIKey: XWWBHMXIEAVTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Nitrobenzyl)piperazine

Database IDs

• CAS Number: 130636-61-2
• MDL Number: MFCD03407491
• PubChem SID: 162032222
• PubChem CID: 23506946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9759836
• LogD (pH = 7.4): 2.5845864
• Log P: 2.6018915
• Molar Refractivity: 86.6717 cm^3
• Polarizability: 33.328102 Å^3
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%