1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 187733
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: [C@@H]12C(=CC[C@@H](C1(C)C)C2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC1=CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C15H25NO/c1-15(2)12-4-3-11(14(15)9-12)10-16-7-5-13(17)6-8-16/h3,12-14,17H,4-10H2,1-2H3/t12-,14-/m0/s1
• InChIKey: NNERQESYPIHJCJ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-ol

Database IDs

• PubChem SID: 164243643
• PubChem CID: 782542

CALCULATED PROPERTIES

• Acid pKa: 15.1792555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7107048
• LogD (pH = 7.4): -0.17935823
• Log P: 1.5476965
• Molar Refractivity: 71.9481 cm^3
• Polarizability: 28.086935 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds