ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate

C10H15NO2 — CID 18957119

IUPACethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2CCN(C1)C2
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9-5-8-3-4-11(6-8)7-9/h5,8H,2-4,6-7H2,1H3
InChIKeyFGCQLGIRYYJVOZ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.81
Rot. Bonds2

About ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate

ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate (PubChem CID 18957119) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate
PubChem CID18957119
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2CCN(C1)C2
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9-5-8-3-4-11(6-8)7-9/h5,8H,2-4,6-7H2,1H3
InChIKeyFGCQLGIRYYJVOZ-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
The IUPAC name of ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate (CID 18957119) is ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
The canonical SMILES for ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate is CCOC(=O)C1=CC2CCN(C1)C2.
What is the InChIKey of ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
The InChIKey is FGCQLGIRYYJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)9-5-8-3-4-11(6-8)7-9/h5,8H,2-4,6-7H2,1H3.
What are the key properties of ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate is sourced from PubChem (CID 18957119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).