tert-butyl N-[(tert-butoxy)carbonyl]-N-(2-chloro-4-nitrophenyl)carbamate

• ChemBase ID: 806539
• Molecular Formular: C16H21ClN2O6
• Molecular Mass: 372.80074
• Monoisotopic Mass: 372.10881408
• SMILES: N(c1c(cc(cc1)[N+](=O)[O-])Cl)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccc(cc1Cl)[N+](=O)[O-])C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H21ClN2O6/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)12-8-7-10(19(22)23)9-11(12)17/h7-9H,1-6H3
• InChIKey: IDGPZGXYFQWSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-(2-chloro-4-nitrophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-(2-chloro-4-nitrophenyl)carbamate
• Synonyms: N,N-DIBOC-2-CHLORO-4-NITROANILINE

Database IDs

• CAS Number: 252019-65-1

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.730485
• LogD (pH = 7.4): 4.730485
• Log P: 4.730485
• Molar Refractivity: 90.6898 cm^3
• Polarizability: 35.30612 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%