ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate

C11H16FNO2 — CID 67671972

IUPACethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CN2CCC1CC2
InChIInChI=1S/C11H16FNO2/c1-2-15-11(14)10(12)9-7-13-5-3-8(9)4-6-13/h8H,2-7H2,1H3
InChIKeyFKOAAFLXEPWZPY-UHFFFAOYSA-N
MW213.25 g/mol
LogP1.50
Rot. Bonds2

About ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate

ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate (PubChem CID 67671972) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate
PubChem CID67671972
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Nameethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CN2CCC1CC2
InChIInChI=1S/C11H16FNO2/c1-2-15-11(14)10(12)9-7-13-5-3-8(9)4-6-13/h8H,2-7H2,1H3
InChIKeyFKOAAFLXEPWZPY-UHFFFAOYSA-N
XLogP1.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
The IUPAC name of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate (CID 67671972) is ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate is CCOC(=O)C(F)=C1CN2CCC1CC2.
What is the InChIKey of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
The InChIKey is FKOAAFLXEPWZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-2-15-11(14)10(12)9-7-13-5-3-8(9)4-6-13/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate has a molecular weight of 213.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate is sourced from PubChem (CID 67671972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).