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

C9H13NO2 — CID 14937675

IUPACethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1NC2C=CC1C2
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)8-6-3-4-7(5-6)10-8/h3-4,6-8,10H,2,5H2,1H3
InChIKeyPPUKEAWMRSOSSL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.47
Rot. Bonds2

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

ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14937675) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14937675
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1NC2C=CC1C2
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)8-6-3-4-7(5-6)10-8/h3-4,6-8,10H,2,5H2,1H3
InChIKeyPPUKEAWMRSOSSL-UHFFFAOYSA-N
XLogP0.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
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-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14937675) is ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)C1NC2C=CC1C2.
What is the InChIKey of ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is PPUKEAWMRSOSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)8-6-3-4-7(5-6)10-8/h3-4,6-8,10H,2,5H2,1H3.
What are the key properties of ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14937675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).