ethyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 309702
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)OCC)CNC2
• Canonical SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-9-4-6(5)7/h5-7,9H,2-4H2,1H3/t5-,6+,7+
• InChIKey: LLYQBDZAXNIXQC-ZMONIFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: ethyl (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: ethyl rac-(1R,5S,6r)-3-azabicyclo[3.1.0]hexane-6-carboxylate

Database IDs

• CAS Number: 174456-77-0
• MDL Number: MFCD17078897

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