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

• ChemBase ID: 189845
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N12[C@@H]([C@H](COC(=O)C(Oc3ccccc3)CC)CCC1)CCCC2
• Canonical SMILES: CCC(C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)Oc1ccccc1
• InChI: InChI=1S/C20H29NO3/c1-2-19(24-17-10-4-3-5-11-17)20(22)23-15-16-9-8-14-21-13-7-6-12-18(16)21/h3-5,10-11,16,18-19H,2,6-9,12-15H2,1H3/t16-,18+,19?/m0/s1
• InChIKey: RPUOHKOFHWSPMJ-CXEJCQMISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245755
• PubChem CID: 16397367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64986485
• LogD (pH = 7.4): 2.0882308
• Log P: 3.9698353
• Molar Refractivity: 94.3753 cm^3
• Polarizability: 37.62054 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds