ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

C11H17NO2 — CID 57485793

IUPACethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCCOC(=O)N1CC2C=CCC(C2)C1
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)12-7-9-4-3-5-10(6-9)8-12/h3-4,9-10H,2,5-8H2,1H3
InChIKeyKEYRANAZLUHARU-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.04
Rot. Bonds1

About ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 57485793) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID57485793
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCCOC(=O)N1CC2C=CCC(C2)C1
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)12-7-9-4-3-5-10(6-9)8-12/h3-4,9-10H,2,5-8H2,1H3
InChIKeyKEYRANAZLUHARU-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (CID 57485793) is ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is CCOC(=O)N1CC2C=CCC(C2)C1.
What is the InChIKey of ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is KEYRANAZLUHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-11(13)12-7-9-4-3-5-10(6-9)8-12/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
ethyl 3-azabicyclo[3.3.1]non-6-ene-3-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 ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 57485793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).