methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H17NO3 — CID 118595907

IUPACmethyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1CC2C=CC1C(C(C)O)C2
InChIInChI=1S/C11H17NO3/c1-7(13)9-5-8-3-4-10(9)12(6-8)11(14)15-2/h3-4,7-10,13H,5-6H2,1-2H3
InChIKeyVAVLXKGELORWFN-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.01
Rot. Bonds1

About methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 118595907) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID118595907
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1CC2C=CC1C(C(C)O)C2
InChIInChI=1S/C11H17NO3/c1-7(13)9-5-8-3-4-10(9)12(6-8)11(14)15-2/h3-4,7-10,13H,5-6H2,1-2H3
InChIKeyVAVLXKGELORWFN-UHFFFAOYSA-N
XLogP1.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 118595907) is methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)N1CC2C=CC1C(C(C)O)C2.
What is the InChIKey of methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VAVLXKGELORWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(13)9-5-8-3-4-10(9)12(6-8)11(14)15-2/h3-4,7-10,13H,5-6H2,1-2H3.
What are the key properties of methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 118595907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).