tert-butyl N-(4-{[(tert-butoxy)carbonyl]amino}-3-formylphenyl)carbamate

• ChemBase ID: 801677
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cc(ccc1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)18-12-7-8-13(11(9-12)10-20)19-15(22)24-17(4,5)6/h7-10H,1-6H3,(H,18,21)(H,19,22)
• InChIKey: WNYKLZYNSNEVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-{[(tert-butoxy)carbonyl]amino}-3-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-{4-[(tert-butoxycarbonyl)amino]-3-formylphenyl}carbamate
• Synonyms: TERT-BUTYL 4-[(TERT-BUTOXYCARBONYL)AMINO]-2-FORMYLPHENYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.277637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5076704
• LogD (pH = 7.4): 3.507665
• Log P: 3.5076704
• Molar Refractivity: 93.2264 cm^3
• Polarizability: 34.46208 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%