methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylate hydrochloride

• ChemBase ID: 185804
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: C1(=CN2CC[C@H]1CC2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1=CN2CC[C@H]1CC2.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;/h6-7H,2-5H2,1H3;1H
• InChIKey: CUHBWBLVDKMWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylate hydrochloride

Database IDs

• PubChem SID: 164241714
• PubChem CID: 23053204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.42473236
• LogD (pH = 7.4): 0.6202334
• Log P: 0.6802821
• Molar Refractivity: 45.8085 cm^3
• Polarizability: 17.5227 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds