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

• ChemBase ID: 799741
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C12CNCC1C2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C2C1CNC2
• InChI: InChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-9-4-6(5)7/h5-7,9H,2-4H2,1H3
• InChIKey: LLYQBDZAXNIXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179236-79-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4737
• LogD (pH = 7.4): -3.0784965
• Log P: -0.2399834
• Molar Refractivity: 40.532 cm^3
• Polarizability: 16.31348 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%