1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidine hydrochloride

• ChemBase ID: 183803
• Molecular Formular: C15H26ClNO
• Molecular Mass: 271.82604
• Monoisotopic Mass: 271.17029214
• SMILES: [C@@H]12C(OC[C@H](C2)CC=C1C)CN1CCCCC1.Cl
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)CN1CCCCC1.Cl
• InChI: InChI=1S/C15H25NO.ClH/c1-12-5-6-13-9-14(12)15(17-11-13)10-16-7-3-2-4-8-16;/h5,13-15H,2-4,6-11H2,1H3;1H/t13-,14-,15?;/m1./s1
• InChIKey: AIPSTDNDFFLORH-XBBYMFKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidine hydrochloride
• IUPAC Traditional name: 1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidine hydrochloride

Database IDs

• PubChem SID: 164239713
• PubChem CID: 52993330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.86569756
• LogD (pH = 7.4): 0.48417068
• Log P: 2.4959214
• Molar Refractivity: 72.1264 cm^3
• Polarizability: 28.161354 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds