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

• ChemBase ID: 190588
• Molecular Formular: C14H25NO2
• Molecular Mass: 239.3538
• Monoisotopic Mass: 239.18852905
• SMILES: N12[C@@H]([C@H](COC(=O)C(C)C)CCC1)CCCC2
• Canonical SMILES: O=C(C(C)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H25NO2/c1-11(2)14(16)17-10-12-6-5-9-15-8-4-3-7-13(12)15/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: OKDZSBOUVNBQMR-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246498
• PubChem CID: 11874172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7148033
• LogD (pH = 7.4): 0.7235624
• Log P: 2.6051674
• Molar Refractivity: 68.5967 cm^3
• Polarizability: 27.347324 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Polymer
• Classification: Derivatives & analogs of Natural Compounds