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

• ChemBase ID: 63693
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C1C2CC(CN1C(=O)OC(C)(C)C)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C(N1CC2CN(CC(C1)C2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3
• InChIKey: JFLCCGFMLBSXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• IUPAC Traditional name: tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
• Synonyms: tert-Butyl 7-benzyl-3,7-diaza-bicyclo[3.3.1]nonane-3-carboxylate

Database IDs

• CAS Number: 227940-71-8
• MDL Number: MFCD08274937
• PubChem SID: 162029432
• PubChem CID: 22490266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37538877
• LogD (pH = 7.4): 1.2117406
• Log P: 2.8321793
• Molar Refractivity: 92.5116 cm^3
• Polarizability: 36.237663 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%