tert-butyl 4-{[(2-nitrophenyl)amino]methyl}piperidine-1-carboxylate

• ChemBase ID: 288751
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: O=C(N1CCC(CNc2ccccc2[N+](=O)[O-])CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ccccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)19-10-8-13(9-11-19)12-18-14-6-4-5-7-15(14)20(22)23/h4-7,13,18H,8-12H2,1-3H3
• InChIKey: BGFDSDCKGQMHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(2-nitrophenyl)amino]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(2-nitrophenyl)amino]methyl}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(((2-nitrophenyl)amino)methyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1233953-16-6
• PubChem SID: 180674282
• PubChem CID: 53255689

CALCULATED PROPERTIES

• Acid pKa: 13.19769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4235587
• LogD (pH = 7.4): 3.4235601
• Log P: 3.4235601
• Molar Refractivity: 92.5418 cm^3
• Polarizability: 34.794136 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%