[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate

C14H16F3NO4 — CID 58205714

IUPAC[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate
SMILESCCC(C)(C#N)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C14H16F3NO4/c1-3-12(2,7-18)10(19)21-8-4-5-13(14(15,16)17)6-9(8)22-11(13)20/h8-9H,3-6H2,1-2H3
InChIKeyPGVCWMMFMYTXLG-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.50
Rot. Bonds3

About [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate

[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate (PubChem CID 58205714) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate.

Molecular Properties

Compound Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate
PubChem CID58205714
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate
SMILESCCC(C)(C#N)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C14H16F3NO4/c1-3-12(2,7-18)10(19)21-8-4-5-13(14(15,16)17)6-9(8)22-11(13)20/h8-9H,3-6H2,1-2H3
InChIKeyPGVCWMMFMYTXLG-UHFFFAOYSA-N
XLogP2.50
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate?
The IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate (CID 58205714) is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate.
What is the SMILES notation for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate?
The canonical SMILES for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate is CCC(C)(C#N)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O.
What is the InChIKey of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate?
The InChIKey is PGVCWMMFMYTXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-12(2,7-18)10(19)21-8-4-5-13(14(15,16)17)6-9(8)22-11(13)20/h8-9H,3-6H2,1-2H3.
What are the key properties of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate?
[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate has a molecular weight of 319.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate is sourced from PubChem (CID 58205714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).