tert-butyl N-[1-(2-nitrophenyl)piperidin-4-yl]carbamate

• ChemBase ID: 288729
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: O=C(OC(C)(C)C)NC1CCN(c2ccccc2[N+](=O)[O-])CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)17-12-8-10-18(11-9-12)13-6-4-5-7-14(13)19(21)22/h4-7,12H,8-11H2,1-3H3,(H,17,20)
• InChIKey: TWVQFWFIVYGRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-nitrophenyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-nitrophenyl)piperidin-4-yl]carbamate
• Synonyms: tert-Butyl (1-(2-nitrophenyl)piperidin-4-yl)carbamate

Database IDs

• CAS Number: 1023594-62-8
• PubChem SID: 180674260
• PubChem CID: 53255688

CALCULATED PROPERTIES

• Acid pKa: 14.545135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7245095
• LogD (pH = 7.4): 2.7245486
• Log P: 2.724549
• Molar Refractivity: 87.0619 cm^3
• Polarizability: 32.96026 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%