(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-methylbenzoate

• ChemBase ID: 188195
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N12[C@@H]([C@H](COC(=O)c3ccc(cc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO2/c1-14-7-9-15(10-8-14)18(20)21-13-16-5-4-12-19-11-3-2-6-17(16)19/h7-10,16-17H,2-6,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: YTVGUBSDSFLWKV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-methylbenzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-methylbenzoate

Database IDs

• PubChem SID: 164244105
• PubChem CID: 11873682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61041385
• LogD (pH = 7.4): 2.0508552
• Log P: 3.929241
• Molar Refractivity: 85.107 cm^3
• Polarizability: 33.160038 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds