ethyl 2-azabicyclo[2.1.1]hexane-1-carboxylate

• ChemBase ID: 292538
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CCOC(=O)C12CC(C1)CN2
• Canonical SMILES: CCOC(=O)C12NCC(C1)C2
• InChI: InChI=1S/C8H13NO2/c1-2-11-7(10)8-3-6(4-8)5-9-8/h6,9H,2-5H2,1H3
• InChIKey: RUCDDOOHCCWORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-azabicyclo[2.1.1]hexane-1-carboxylate
• IUPAC Traditional name: ethyl 2-azabicyclo[2.1.1]hexane-1-carboxylate
• Synonyms: Ethyl 2-azabicyclo[2.1.1]hexane-1-carboxylate

Database IDs

• CAS Number: 98531-69-2
• PubChem SID: 180678069
• PubChem CID: 13459970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.257101
• LogD (pH = 7.4): 0.18623343
• Log P: 0.37295848
• Molar Refractivity: 40.2867 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: 95+%