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

• ChemBase ID: 190313
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N12[C@@H]([C@H](COC(=O)Cc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(Cc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO2/c20-18(13-15-7-2-1-3-8-15)21-14-16-9-6-12-19-11-5-4-10-17(16)19/h1-3,7-8,16-17H,4-6,9-14H2/t16-,17+/m0/s1
• InChIKey: ANRKBSNCMOEINP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246223
• PubChem CID: 11874142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12398561
• LogD (pH = 7.4): 1.3143802
• Log P: 3.195985
• Molar Refractivity: 84.1172 cm^3
• Polarizability: 33.265305 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds