ethyl 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetate

• ChemBase ID: 242824
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: N1(C2CC(CC1CC2)CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC1CC2CCC(C1)N2C
• InChI: InChI=1S/C12H21NO2/c1-3-15-12(14)8-9-6-10-4-5-11(7-9)13(10)2/h9-11H,3-8H2,1-2H3
• InChIKey: FEXIQRWMZBXNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetate
• Synonyms: ethyl 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetate

Database IDs

• MDL Number: MFCD19286320
• PubChem SID: 164298734
• PubChem CID: 53795717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9306077
• LogD (pH = 7.4): -0.73409784
• Log P: 1.4799153
• Molar Refractivity: 59.3442 cm^3
• Polarizability: 23.664925 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%