(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl acetate

• ChemBase ID: 188857
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: N12[C@@H]([C@H](COC(=O)C)CCC1)CCCC2
• Canonical SMILES: CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C12H21NO2/c1-10(14)15-9-11-5-4-8-13-7-3-2-6-12(11)13/h11-12H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: WRCNAOJPCHQUCI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl acetate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl acetate

Database IDs

• PubChem SID: 164244767
• PubChem CID: 11873905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9583255
• LogD (pH = 7.4): -0.51995975
• Log P: 1.3616451
• Molar Refractivity: 59.3953 cm^3
• Polarizability: 23.664925 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds