2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate

C11H14F3NO5 — CID 162589648

IUPAC2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate
SMILESCC1CC2C(C(=O)OCC(F)(F)F)C(=O)OC1C2ON
InChIInChI=1S/C11H14F3NO5/c1-4-2-5-6(9(16)18-3-11(12,13)14)10(17)19-7(4)8(5)20-15/h4-8H,2-3,15H2,1H3
InChIKeyHKJHEKXUUPPRHJ-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.55
Rot. Bonds3

About 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate

2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 162589648) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate
PubChem CID162589648
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Name2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate
SMILESCC1CC2C(C(=O)OCC(F)(F)F)C(=O)OC1C2ON
InChIInChI=1S/C11H14F3NO5/c1-4-2-5-6(9(16)18-3-11(12,13)14)10(17)19-7(4)8(5)20-15/h4-8H,2-3,15H2,1H3
InChIKeyHKJHEKXUUPPRHJ-UHFFFAOYSA-N
XLogP0.55
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate (CID 162589648) is 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate is CC1CC2C(C(=O)OCC(F)(F)F)C(=O)OC1C2ON.
What is the InChIKey of 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is HKJHEKXUUPPRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5/c1-4-2-5-6(9(16)18-3-11(12,13)14)10(17)19-7(4)8(5)20-15/h4-8H,2-3,15H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?
2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 297.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 8-aminooxy-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 162589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).