ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate

C11H17NO2 — CID 12702548

IUPACethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate
SMILESCCOC(=O)N1CC2C=CC1CCC2
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)12-8-9-4-3-5-10(12)7-6-9/h6-7,9-10H,2-5,8H2,1H3
InChIKeyKLGIRYMIVZTDOG-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.18
Rot. Bonds1

About ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate

ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate (PubChem CID 12702548) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate
PubChem CID12702548
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate
SMILESCCOC(=O)N1CC2C=CC1CCC2
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)12-8-9-4-3-5-10(12)7-6-9/h6-7,9-10H,2-5,8H2,1H3
InChIKeyKLGIRYMIVZTDOG-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate?
The IUPAC name of ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate (CID 12702548) is ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate.
What is the SMILES notation for ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate?
The canonical SMILES for ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate is CCOC(=O)N1CC2C=CC1CCC2.
What is the InChIKey of ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate?
The InChIKey is KLGIRYMIVZTDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-11(13)12-8-9-4-3-5-10(12)7-6-9/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate?
ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-azabicyclo[3.2.2]non-8-ene-6-carboxylate is sourced from PubChem (CID 12702548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).