methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H17NO2 — CID 14104901

IUPACmethyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC1CC2C=CC1N(C(=O)OC)C2
InChIInChI=1S/C11H17NO2/c1-3-9-6-8-4-5-10(9)12(7-8)11(13)14-2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyVIGNUQSZCGCKKD-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.04
Rot. Bonds1

About methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 14104901) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID14104901
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC1CC2C=CC1N(C(=O)OC)C2
InChIInChI=1S/C11H17NO2/c1-3-9-6-8-4-5-10(9)12(7-8)11(13)14-2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyVIGNUQSZCGCKKD-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-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 methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 14104901) is methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CCC1CC2C=CC1N(C(=O)OC)C2.
What is the InChIKey of methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VIGNUQSZCGCKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-9-6-8-4-5-10(9)12(7-8)11(13)14-2/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 14104901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).