1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]piperidin-1-ium chloride

• ChemBase ID: 181903
• Molecular Formular: C16H28ClNO2
• Molecular Mass: 301.85202
• Monoisotopic Mass: 301.18085682
• SMILES: [NH+]1(C2C3[C@@H](OC(=O)C)C(CC2)CCC3)CCCCC1.[Cl-]
• Canonical SMILES: CC(=O)O[C@H]1C2CCCC1C(CC2)[NH+]1CCCCC1.[Cl-]
• InChI: InChI=1S/C16H27NO2.ClH/c1-12(18)19-16-13-6-5-7-14(16)15(9-8-13)17-10-3-2-4-11-17;/h13-16H,2-11H2,1H3;1H/t13?,14?,15?,16-;/m0./s1
• InChIKey: AXQWMALNJADGNY-PZYSTZJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]piperidin-1-ium chloride
• IUPAC Traditional name: 1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]piperidin-1-ium chloride

Database IDs

• PubChem SID: 164237813
• PubChem CID: 52993218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8400946
• LogD (pH = 7.4): -0.28196254
• Log P: 2.646558
• Molar Refractivity: 86.6254 cm^3
• Polarizability: 30.239153 Å^3
• Polar Surface Area: 30.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Description: 2 Stereoisomers 2:1
• Classification: Rare Derivatives of Natural Compounds