(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-(propan-2-yloxy)benzoate

• ChemBase ID: 190180
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N12[C@@H]([C@H](COC(=O)c3ccc(OC(C)C)cc3)CCC1)CCCC2
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H29NO3/c1-15(2)24-18-10-8-16(9-11-18)20(22)23-14-17-6-5-13-21-12-4-3-7-19(17)21/h8-11,15,17,19H,3-7,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: FDKVIHKZJVBWFP-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-(propan-2-yloxy)benzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-isopropoxybenzoate

Database IDs

• PubChem SID: 164246090
• PubChem CID: 11874131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71260804
• LogD (pH = 7.4): 2.1528752
• Log P: 4.0315313
• Molar Refractivity: 95.6964 cm^3
• Polarizability: 37.590183 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds