2-[(1R)-octahydro-1H-quinolizin-1-yl]ethyl 4-ethoxybenzoate

• ChemBase ID: 188099
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N12C([C@@H](CCOC(=O)c3ccc(cc3)OCC)CCC1)CCCC2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)OCC[C@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C20H29NO3/c1-2-23-18-10-8-17(9-11-18)20(22)24-15-12-16-6-5-14-21-13-4-3-7-19(16)21/h8-11,16,19H,2-7,12-15H2,1H3/t16-,19?/m1/s1
• InChIKey: LMVFSJKEPVNMKH-VTBWFHPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-octahydro-1H-quinolizin-1-yl]ethyl 4-ethoxybenzoate
• IUPAC Traditional name: 2-[(1R)-octahydro-1H-quinolizin-1-yl]ethyl 4-ethoxybenzoate

Database IDs

• PubChem SID: 164244009
• PubChem CID: 16396971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63233936
• LogD (pH = 7.4): 1.9159346
• Log P: 4.017968
• Molar Refractivity: 95.9774 cm^3
• Polarizability: 37.590343 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