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

• ChemBase ID: 243058
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C2CC(CC1CC2)O)C(CC(=O)OC)C
• Canonical SMILES: COC(=O)CC(N1C2CCC1CC(C2)O)C
• InChI: InChI=1S/C12H21NO3/c1-8(5-12(15)16-2)13-9-3-4-10(13)7-11(14)6-9/h8-11,14H,3-7H2,1-2H3
• InChIKey: ZHTRQBQOFXTKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18883292
• PubChem SID: 164298968
• PubChem CID: 63762969

CALCULATED PROPERTIES

• Acid pKa: 15.160744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5841537
• LogD (pH = 7.4): -0.83725274
• Log P: 0.3110258
• Molar Refractivity: 60.5657 cm^3
• Polarizability: 24.30122 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%