ethyl (1R,3S,4s)-2-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride

• ChemBase ID: 259023
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: N1[C@H](C(=O)OCC)[C@H]2CC[C@@H]1CC2.Cl
• Canonical SMILES: CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1CC2.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c1-2-13-10(12)9-7-3-5-8(11-9)6-4-7;/h7-9,11H,2-6H2,1H3;1H/t7?,8?,9-;/m0./s1
• InChIKey: FIWZUSAHLMHNIX-BUJNUYNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,3S,4s)-2-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (1R,3S,4s)-2-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride
• Synonyms: ethyl (1R,3S,4S)-2-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09054667
• PubChem SID: 164314933
• PubChem CID: 43422825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19568242
• LogD (pH = 7.4): 1.193024
• Log P: 1.2459049
• Molar Refractivity: 49.1942 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%
• Salt Data: HCl