(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 189975
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc4c(OCO4)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23NO4/c20-18(13-6-7-16-17(10-13)23-12-22-16)21-11-14-4-3-9-19-8-2-1-5-15(14)19/h6-7,10,14-15H,1-5,8-9,11-12H2/t14-,15+/m0/s1
• InChIKey: DUKKSZLDZDKYFL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164245885
• PubChem CID: 6948241

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27912262
• LogD (pH = 7.4): 1.1624938
• Log P: 3.039053
• Molar Refractivity: 85.8327 cm^3
• Polarizability: 33.863895 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds