methyl (3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate

• ChemBase ID: 185683
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: [C@@]1(C(=O)OC)(CN2CC[C@@H]1CC2)O
• Canonical SMILES: COC(=O)[C@@]1(O)CN2CC[C@H]1CC2
• InChI: InChI=1S/C9H15NO3/c1-13-8(11)9(12)6-10-4-2-7(9)3-5-10/h7,12H,2-6H2,1H3/t9-/m1/s1
• InChIKey: DZIUKONHUZHETE-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate
• IUPAC Traditional name: methyl (3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate

Database IDs

• PubChem SID: 164241593
• PubChem CID: 6934471

CALCULATED PROPERTIES

• Acid pKa: 11.816124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9683194
• LogD (pH = 7.4): -1.1950103
• Log P: -0.29090354
• Molar Refractivity: 47.1251 cm^3
• Polarizability: 18.802631 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds