methyl 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carboxylate

• ChemBase ID: 84598
• Molecular Formular: C15H18BrNO2
• Molecular Mass: 324.21292
• Monoisotopic Mass: 323.05209082
• SMILES: N1(C2C(CC(C1)C2Br)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C15H18BrNO2/c1-19-15(18)12-7-11-9-17(14(12)13(11)16)8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
• InChIKey: YNHAMFHSZCNLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carboxylate
• IUPAC Traditional name: methyl 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carboxylate
• Synonyms: methyl 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carboxylate

Database IDs

• MDL Number: MFCD00831677
• PubChem SID: 162071714
• PubChem CID: 2782268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60773414
• LogD (pH = 7.4): 2.3001754
• Log P: 2.747502
• Molar Refractivity: 77.3051 cm^3
• Polarizability: 30.398174 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true