1-[8-(acetyloxy)bicyclo[3.2.1]octan-2-yl]piperidin-1-ium chloride

• ChemBase ID: 183116
• Molecular Formular: C15H26ClNO2
• Molecular Mass: 287.82544
• Monoisotopic Mass: 287.16520676
• SMILES: C12C([NH+]3CCCCC3)CCC(C1OC(=O)C)CC2.[Cl-]
• Canonical SMILES: CC(=O)OC1C2CCC(C1CC2)[NH+]1CCCCC1.[Cl-]
• InChI: InChI=1S/C15H25NO2.ClH/c1-11(17)18-15-12-5-7-13(15)14(8-6-12)16-9-3-2-4-10-16;/h12-15H,2-10H2,1H3;1H
• InChIKey: YXUNIXNULNUXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[8-(acetyloxy)bicyclo[3.2.1]octan-2-yl]piperidin-1-ium chloride
• IUPAC Traditional name: 1-[8-(acetyloxy)bicyclo[3.2.1]octan-2-yl]piperidin-1-ium chloride

Database IDs

• PubChem SID: 164239026
• PubChem CID: 44658415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2834492
• LogD (pH = 7.4): -0.7006529
• Log P: 2.2019894
• Molar Refractivity: 82.0244 cm^3
• Polarizability: 28.398256 Å^3
• Polar Surface Area: 30.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds