ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C11H15NO3 — CID 85185900

IUPACethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)N1C(C)=O
InChIInChI=1S/C11H15NO3/c1-3-15-11(14)10-8-4-5-9(6-8)12(10)7(2)13/h4-5,8-10H,3,6H2,1-2H3
InChIKeyPEKNHXFPKFNFBA-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.72
Rot. Bonds2

About ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 85185900) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID85185900
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)N1C(C)=O
InChIInChI=1S/C11H15NO3/c1-3-15-11(14)10-8-4-5-9(6-8)12(10)7(2)13/h4-5,8-10H,3,6H2,1-2H3
InChIKeyPEKNHXFPKFNFBA-UHFFFAOYSA-N
XLogP0.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.72
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-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 85185900) is ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)C1C2C=CC(C2)N1C(C)=O.
What is the InChIKey of ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is PEKNHXFPKFNFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-15-11(14)10-8-4-5-9(6-8)12(10)7(2)13/h4-5,8-10H,3,6H2,1-2H3.
What are the key properties of ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 85185900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).