tert-butyl N-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]carbamate

• ChemBase ID: 293283
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: O=C(OC(C)(C)C)NCc1ccccc1NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-16(2,3)22-14(20)18-11-12-9-7-8-10-13(12)19-15(21)23-17(4,5)6/h7-10H,11H2,1-6H3,(H,18,20)(H,19,21)
• InChIKey: NZJDCDLBHCNBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-(2-{[(tert-butoxycarbonyl)amino]methyl}phenyl)carbamate
• Synonyms: tert-Butyl 2-Boc-aminobenzylcarbamate

Database IDs

• CAS Number: 263403-72-1
• PubChem SID: 180678814
• PubChem CID: 57659162

CALCULATED PROPERTIES

• Acid pKa: 12.8115015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5020728
• LogD (pH = 7.4): 3.5020711
• Log P: 3.5020728
• Molar Refractivity: 89.6966 cm^3
• Polarizability: 34.384735 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%