tert-butyl N-[(4-nitrophenyl)methyl]carbamate

• ChemBase ID: 804594
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: N(C(=O)OC(C)(C)C)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)13-8-9-4-6-10(7-5-9)14(16)17/h4-7H,8H2,1-3H3,(H,13,15)
• InChIKey: NXHDMOGWVRMCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-nitrophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-nitrophenyl)methyl]carbamate
• Synonyms: TERT-BUTYL (4-NITROBENZYL)CARBAMATE

Database IDs

• CAS Number: 94838-58-1

CALCULATED PROPERTIES

• Acid pKa: 13.859085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5310957
• LogD (pH = 7.4): 2.5310957
• Log P: 2.5310957
• Molar Refractivity: 65.7249 cm^3
• Polarizability: 25.186602 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%