ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C24H27NO2 — CID 12880795

IUPACethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C=CC1N(Cc1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C24H27NO2/c1-2-27-24(26)21-16-20-13-14-22(21)25(17-19-11-7-4-8-12-19)23(20)15-18-9-5-3-6-10-18/h3-14,20-23H,2,15-17H2,1H3
InChIKeyJROYESRBUWCSSH-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.24
Rot. Bonds6

About ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 12880795) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID12880795
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Nameethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C=CC1N(Cc1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C24H27NO2/c1-2-27-24(26)21-16-20-13-14-22(21)25(17-19-11-7-4-8-12-19)23(20)15-18-9-5-3-6-10-18/h3-14,20-23H,2,15-17H2,1H3
InChIKeyJROYESRBUWCSSH-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 12880795) is ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1CC2C=CC1N(Cc1ccccc1)C2Cc1ccccc1.
What is the InChIKey of ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is JROYESRBUWCSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-2-27-24(26)21-16-20-13-14-22(21)25(17-19-11-7-4-8-12-19)23(20)15-18-9-5-3-6-10-18/h3-14,20-23H,2,15-17H2,1H3.
What are the key properties of ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 12880795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).