methyl 2-{bis[(tert-butoxy)carbonyl]amino}-3-nitrobenzoate

• ChemBase ID: 162229
• Molecular Formular: C18H24N2O8
• Molecular Mass: 396.39176
• Monoisotopic Mass: 396.15326574
• SMILES: c1(cccc(c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C18H24N2O8/c1-17(2,3)27-15(22)19(16(23)28-18(4,5)6)13-11(14(21)26-7)9-8-10-12(13)20(24)25/h8-10H,1-7H3
• InChIKey: OZAOSBWMCLPZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{bis[(tert-butoxy)carbonyl]amino}-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-[bis(tert-butoxycarbonyl)amino]-3-nitrobenzoate
• Synonyms: 2-[Bis[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoic Acid Methyl Ester; 2-[Bis[(tert-butyloxy)carbonyl]amino]-3-nitrobenzoic Acid Methyl Ester

Database IDs

• CAS Number: 342794-46-1
• PubChem SID: 162256364
• PubChem CID: 11372853

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.129917
• LogD (pH = 7.4): 4.129917
• Log P: 4.129917
• Molar Refractivity: 98.9145 cm^3
• Polarizability: 37.85563 Å^3
• Polar Surface Area: 127.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - B416135

Used in the preparation of phenylquinazolinone derivatives and its analogs.