tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

• ChemBase ID: 63692
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1C2C(=O)C(CN1C(=O)OC(C)(C)C)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C(N1CC2CN(CC(C1)C2=O)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-12-15-10-20(11-16(13-21)17(15)22)9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
• InChIKey: NQUQKYBHLOZWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• IUPAC Traditional name: tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• Synonyms: 7-Benzyl-3-Boc-3,7-diazabicyclo[3.3.1]nonan-9-one; tert-Butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

Database IDs

• CAS Number: 227940-70-7
• MDL Number: MFCD08274936
• PubChem SID: 162029431
• PubChem CID: 22490279

CALCULATED PROPERTIES

• Acid pKa: 16.985416
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5476897
• LogD (pH = 7.4): 2.5025604
• Log P: 2.549505
• Molar Refractivity: 92.9404 cm^3
• Polarizability: 36.308804 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%