(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 4-ethoxybenzoate hydrochloride

• ChemBase ID: 181123
• Molecular Formular: C19H28ClNO3
• Molecular Mass: 353.88352
• Monoisotopic Mass: 353.17577144
• SMILES: N12[C@H]([C@@H](COC(=O)c3ccc(cc3)OCC)CCC1)CCCC2.Cl
• Canonical SMILES: CCOc1ccc(cc1)C(=O)OC[C@H]1CCCN2[C@H]1CCCC2.Cl
• InChI: InChI=1S/C19H27NO3.ClH/c1-2-22-17-10-8-15(9-11-17)19(21)23-14-16-6-5-13-20-12-4-3-7-18(16)20;/h8-11,16,18H,2-7,12-14H2,1H3;1H/t16-,18+;/m1./s1
• InChIKey: LWFJMDUSEOXSME-CLRXKPRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 4-ethoxybenzoate hydrochloride
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 4-ethoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164237033
• PubChem CID: 52993154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29601833
• LogD (pH = 7.4): 1.736259
• Log P: 3.6149564
• Molar Refractivity: 91.2776 cm^3
• Polarizability: 35.74793 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds