ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate

C11H14F3NO3 — CID 165145352

IUPACethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2(C(F)(F)F)CCN1CC2
InChIInChI=1S/C11H14F3NO3/c1-2-18-9(17)7-8(16)10(11(12,13)14)3-5-15(7)6-4-10/h7H,2-6H2,1H3
InChIKeyAXEMTOJZDFKRJL-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.15
Rot. Bonds2

About ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 165145352) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID165145352
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nameethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2(C(F)(F)F)CCN1CC2
InChIInChI=1S/C11H14F3NO3/c1-2-18-9(17)7-8(16)10(11(12,13)14)3-5-15(7)6-4-10/h7H,2-6H2,1H3
InChIKeyAXEMTOJZDFKRJL-UHFFFAOYSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.15
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 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 165145352) is ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C(=O)C2(C(F)(F)F)CCN1CC2.
What is the InChIKey of ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is AXEMTOJZDFKRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-2-18-9(17)7-8(16)10(11(12,13)14)3-5-15(7)6-4-10/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(trifluoromethyl)-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 165145352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).