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

• ChemBase ID: 77317
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(CCN(Cc2cccc(c2)[N+](=O)[O-])CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19(21)22/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: HWTWAJBOXCYPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-nitrophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-nitrophenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-nitrobenzyl)piperazine-1-carboxylate; 4-(3-Nitrobenzyl)piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 203047-33-0
• MDL Number: MFCD06797469
• PubChem SID: 162042190
• PubChem CID: 2795524

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.131901
• LogD (pH = 7.4): 2.5913463
• Log P: 2.6018915
• Molar Refractivity: 87.6759 cm^3
• Polarizability: 33.32815 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: Corrosive