ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C25H29NO2 — CID 12880751

IUPACethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C25H29NO2/c1-3-28-25(27)22-16-21-18(2)14-23(22)26(17-20-12-8-5-9-13-20)24(21)15-19-10-6-4-7-11-19/h4-14,21-24H,3,15-17H2,1-2H3
InChIKeyPDDLGOUUJYANEM-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.63
Rot. Bonds6

About ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 12880751) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID12880751
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Nameethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C25H29NO2/c1-3-28-25(27)22-16-21-18(2)14-23(22)26(17-20-12-8-5-9-13-20)24(21)15-19-10-6-4-7-11-19/h4-14,21-24H,3,15-17H2,1-2H3
InChIKeyPDDLGOUUJYANEM-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 12880751) is ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1CC2C(C)=CC1N(Cc1ccccc1)C2Cc1ccccc1.
What is the InChIKey of ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is PDDLGOUUJYANEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-3-28-25(27)22-16-21-18(2)14-23(22)26(17-20-12-8-5-9-13-20)24(21)15-19-10-6-4-7-11-19/h4-14,21-24H,3,15-17H2,1-2H3.
What are the key properties of ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.63, 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-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 12880751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).