ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

• ChemBase ID: 279415
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C12(C(C1)CN(C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12CN(CC2C1)Cc1ccccc1
• InChI: InChI=1S/C15H19NO2/c1-2-18-14(17)15-8-13(15)10-16(11-15)9-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• InChIKey: UFLBURFPRRPJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
• Synonyms: ethyl 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

Database IDs

• MDL Number: MFCD22566243
• PubChem SID: 164335325
• PubChem CID: 58487596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8674142
• LogD (pH = 7.4): 0.81088006
• Log P: 2.2144866
• Molar Refractivity: 70.3147 cm^3
• Polarizability: 27.733364 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.056

Product Information

• Purity: 95%