2-[(1R)-octahydro-1H-quinolizin-1-yl]ethyl 4-(propan-2-yloxy)benzoate hydrochloride

• ChemBase ID: 184746
• Molecular Formular: C21H32ClNO3
• Molecular Mass: 381.93668
• Monoisotopic Mass: 381.20707157
• SMILES: N12C([C@@H](CCOC(=O)c3ccc(OC(C)C)cc3)CCC1)CCCC2.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)OCC[C@H]1CCCN2C1CCCC2)C.Cl
• InChI: InChI=1S/C21H31NO3.ClH/c1-16(2)25-19-10-8-18(9-11-19)21(23)24-15-12-17-6-5-14-22-13-4-3-7-20(17)22;/h8-11,16-17,20H,3-7,12-15H2,1-2H3;1H/t17-,20?;/m1./s1
• InChIKey: QZFYAWIPFQGSQX-GPIJDLBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-octahydro-1H-quinolizin-1-yl]ethyl 4-(propan-2-yloxy)benzoate hydrochloride
• IUPAC Traditional name: 2-[(1R)-octahydro-1H-quinolizin-1-yl]ethyl 4-isopropoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164240656
• PubChem CID: 52993391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0489144
• LogD (pH = 7.4): 2.3325095
• Log P: 4.434543
• Molar Refractivity: 100.3962 cm^3
• Polarizability: 39.43299 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds