(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate

C11H13F3O4 — CID 58225837

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC1CCC2CC1OC2=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4/c1-5(11(12,13)14)9(15)17-7-3-2-6-4-8(7)18-10(6)16/h5-8H,2-4H2,1H3
InChIKeyBVNFRFVSDLYYFE-UHFFFAOYSA-N
MW266.21 g/mol
LogP1.82
Rot. Bonds2

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225837) has the molecular formula C11H13F3O4 and a molecular weight of 266.21 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225837
Molecular FormulaC11H13F3O4
Molecular Weight266.21 g/mol
Exact Mass266.08
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC1CCC2CC1OC2=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4/c1-5(11(12,13)14)9(15)17-7-3-2-6-4-8(7)18-10(6)16/h5-8H,2-4H2,1H3
InChIKeyBVNFRFVSDLYYFE-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate (CID 58225837) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OC1CCC2CC1OC2=O)C(F)(F)F.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is BVNFRFVSDLYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4/c1-5(11(12,13)14)9(15)17-7-3-2-6-4-8(7)18-10(6)16/h5-8H,2-4H2,1H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 266.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).