ethyl 3-azabicyclo[3.1.0]hexane-2-carboxylate

• ChemBase ID: 61579
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C12C(C1)CNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCC2C1C2
• InChI: InChI=1S/C8H13NO2/c1-2-11-8(10)7-6-3-5(6)4-9-7/h5-7,9H,2-4H2,1H3
• InChIKey: QJFZMDWMBRUEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-azabicyclo[3.1.0]hexane-2-carboxylate
• IUPAC Traditional name: ethyl 3-azabicyclo[3.1.0]hexane-2-carboxylate
• Synonyms: Ethyl 3-azabicyclo[3.1.0]hexane-2-carboxylate

Database IDs

• MDL Number: MFCD19686125
• PubChem SID: 162027320
• PubChem CID: 13150528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5887028
• LogD (pH = 7.4): -0.03810131
• Log P: 0.22721168
• Molar Refractivity: 40.122 cm^3
• Polarizability: 16.31348 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%