1-[(8R)-8-hydroxybicyclo[3.2.1]octan-2-yl]pyrrolidin-1-ium chloride

• ChemBase ID: 193101
• Molecular Formular: C12H22ClNO
• Molecular Mass: 231.76218
• Monoisotopic Mass: 231.13899201
• SMILES: C12C([NH+]3CCCC3)CCC([C@H]1O)CC2.[Cl-]
• Canonical SMILES: O[C@@H]1C2CCC(C1CC2)[NH+]1CCCC1.[Cl-]
• InChI: InChI=1S/C12H21NO.ClH/c14-12-9-3-5-10(12)11(6-4-9)13-7-1-2-8-13;/h9-12,14H,1-8H2;1H/t9?,10?,11?,12-;/m1./s1
• InChIKey: BRDOYOSOUNXBGJ-HTFCANRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8R)-8-hydroxybicyclo[3.2.1]octan-2-yl]pyrrolidin-1-ium chloride
• IUPAC Traditional name: 1-[(8R)-8-hydroxybicyclo[3.2.1]octan-2-yl]pyrrolidin-1-ium chloride

Database IDs

• PubChem SID: 164249011
• PubChem CID: 52993767

CALCULATED PROPERTIES

• Acid pKa: 14.646895
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.1760375
• LogD (pH = 7.4): -1.7579885
• Log P: 1.3162954
• Molar Refractivity: 68.2719 cm^3
• Polarizability: 22.727083 Å^3
• Polar Surface Area: 24.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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