ethyl 3-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}-2-methylpropanoate

• ChemBase ID: 242809
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: N1(CC(C(=O)OCC)C)C2CC(CC1CC2)O
• Canonical SMILES: CCOC(=O)C(CN1C2CCC1CC(C2)O)C
• InChI: InChI=1S/C13H23NO3/c1-3-17-13(16)9(2)8-14-10-4-5-11(14)7-12(15)6-10/h9-12,15H,3-8H2,1-2H3
• InChIKey: BSOUISVXDGQWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19186198
• PubChem SID: 164298719
• PubChem CID: 55236436

CALCULATED PROPERTIES

• Acid pKa: 15.160774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1384785
• LogD (pH = 7.4): -0.40110388
• Log P: 0.794245
• Molar Refractivity: 65.47 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%