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

C11H16FNO2 — CID 67671971

IUPACethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate
SMILESCCOC(=O)/C(F)=C1/CN2CCC1CC2
InChIInChI=1S/C11H16FNO2/c1-2-15-11(14)10(12)9-7-13-5-3-8(9)4-6-13/h8H,2-7H2,1H3/b10-9+
InChIKeyFKOAAFLXEPWZPY-MDZDMXLPSA-N
MW213.25 g/mol
LogP1.50
Rot. Bonds2

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

ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate (PubChem CID 67671971) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate
PubChem CID67671971
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Nameethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate
SMILESCCOC(=O)/C(F)=C1/CN2CCC1CC2
InChIInChI=1S/C11H16FNO2/c1-2-15-11(14)10(12)9-7-13-5-3-8(9)4-6-13/h8H,2-7H2,1H3/b10-9+
InChIKeyFKOAAFLXEPWZPY-MDZDMXLPSA-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 (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
The IUPAC name of ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate (CID 67671971) is ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate.
What is the SMILES notation for ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
The canonical SMILES for ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate is CCOC(=O)/C(F)=C1/CN2CCC1CC2.
What is the InChIKey of ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
The InChIKey is FKOAAFLXEPWZPY-MDZDMXLPSA-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/b10-9+.
What are the key properties of ethyl (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate?
ethyl (2Z)-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 (2Z)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroacetate is sourced from PubChem (CID 67671971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).