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

• ChemBase ID: 187902
• Molecular Formular: C14H25NO2
• Molecular Mass: 239.3538
• Monoisotopic Mass: 239.18852905
• SMILES: N12[C@@H]([C@H](COC(=O)CCC)CCC1)CCCC2
• Canonical SMILES: CCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H25NO2/c1-2-6-14(16)17-11-12-7-5-10-15-9-4-3-8-13(12)15/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: CWMGUIJYDGBJPZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243812
• PubChem CID: 11873583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8132209
• LogD (pH = 7.4): 0.6251448
• Log P: 2.5067496
• Molar Refractivity: 68.6232 cm^3
• Polarizability: 27.347324 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds