ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}butanoate

• ChemBase ID: 243059
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: N1(C2CC(CC1CC2)O)C(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(N1C2CCC1CC(C2)O)C
• InChI: InChI=1S/C13H23NO3/c1-3-17-13(16)6-9(2)14-10-4-5-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3
• InChIKey: AESFAZXEICLRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}butanoate
• IUPAC Traditional name: ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}butanoate
• Synonyms: ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}butanoate

Database IDs

• MDL Number: MFCD19007211
• PubChem SID: 164298969
• PubChem CID: 63763500

CALCULATED PROPERTIES

• Acid pKa: 15.160744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.138519
• LogD (pH = 7.4): -0.37542927
• Log P: 0.66783375
• Molar Refractivity: 65.3143 cm^3
• Polarizability: 26.13752 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%