ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 799738
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C12CN(CC1C2C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1C2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19NO2/c1-2-18-15(17)14-12-9-16(10-13(12)14)8-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3
• InChIKey: YUKFHBYDDJRSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.95957094
• LogD (pH = 7.4): 0.8004637
• Log P: 1.8675376
• Molar Refractivity: 70.4393 cm^3
• Polarizability: 27.733364 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%