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

• ChemBase ID: 187540
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N12[C@@H]([C@H](COC(=O)C(Oc3ccccc3)C)CCC1)CCCC2
• Canonical SMILES: O=C(C(Oc1ccccc1)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO3/c1-15(23-17-9-3-2-4-10-17)19(21)22-14-16-8-7-13-20-12-6-5-11-18(16)20/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3/t15?,16-,18+/m0/s1
• InChIKey: COVCNGRWIKQEQM-BSRYDQRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243450
• PubChem CID: 16396845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12734248
• LogD (pH = 7.4): 1.5657084
• Log P: 3.447313
• Molar Refractivity: 89.8513 cm^3
• Polarizability: 35.77807 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds