(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate

C13H15F3O4 — CID 58225812

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-5(13(14,15)16)11(17)19-4-9-6-2-7-8(3-6)12(18)20-10(7)9/h5-10H,2-4H2,1H3
InChIKeyCFDRGNGHWDYHNC-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.93
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225812) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225812
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-5(13(14,15)16)11(17)19-4-9-6-2-7-8(3-6)12(18)20-10(7)9/h5-10H,2-4H2,1H3
InChIKeyCFDRGNGHWDYHNC-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate (CID 58225812) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC1C2CC3C(=O)OC1C3C2)C(F)(F)F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is CFDRGNGHWDYHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-5(13(14,15)16)11(17)19-4-9-6-2-7-8(3-6)12(18)20-10(7)9/h5-10H,2-4H2,1H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 292.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).