ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

C10H14FNO3 — CID 164901779

IUPACethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2(F)CCN1CC2
InChIInChI=1S/C10H14FNO3/c1-2-15-9(14)7-8(13)10(11)3-5-12(7)6-4-10/h7H,2-6H2,1H3
InChIKeyOKTMUXAHMYHJIQ-UHFFFAOYSA-N
MW215.22 g/mol
LogP0.30
Rot. Bonds2

About ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 164901779) has the molecular formula C10H14FNO3 and a molecular weight of 215.22 g/mol. Its IUPAC name is ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID164901779
Molecular FormulaC10H14FNO3
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Nameethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2(F)CCN1CC2
InChIInChI=1S/C10H14FNO3/c1-2-15-9(14)7-8(13)10(11)3-5-12(7)6-4-10/h7H,2-6H2,1H3
InChIKeyOKTMUXAHMYHJIQ-UHFFFAOYSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 164901779) is ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C(=O)C2(F)CCN1CC2.
What is the InChIKey of ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is OKTMUXAHMYHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3/c1-2-15-9(14)7-8(13)10(11)3-5-12(7)6-4-10/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 215.22 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 164901779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).