(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dimethylpropanoate

• ChemBase ID: 189849
• Molecular Formular: C15H27NO2
• Molecular Mass: 253.38038
• Monoisotopic Mass: 253.20417911
• SMILES: N12[C@@H]([C@H](COC(=O)C(C)(C)C)CCC1)CCCC2
• Canonical SMILES: O=C(C(C)(C)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H27NO2/c1-15(2,3)14(17)18-11-12-7-6-10-16-9-5-4-8-13(12)16/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JJYKYGSRKXDFDX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dimethylpropanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dimethylpropanoate

Database IDs

• PubChem SID: 164245759
• PubChem CID: 11874079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.158789
• LogD (pH = 7.4): 1.2795768
• Log P: 3.1611817
• Molar Refractivity: 73.0977 cm^3
• Polarizability: 29.189526 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds