(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

C14H17F3O4 — CID 20758448

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-3-13(2,14(15,16)17)12(19)21-9-6-4-7-8(5-6)11(18)20-10(7)9/h6-10H,3-5H2,1-2H3
InChIKeyWGNICGOFOTTZQD-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.46
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20758448) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20758448
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-3-13(2,14(15,16)17)12(19)21-9-6-4-7-8(5-6)11(18)20-10(7)9/h6-10H,3-5H2,1-2H3
InChIKeyWGNICGOFOTTZQD-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.46
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) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 20758448) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is WGNICGOFOTTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-3-13(2,14(15,16)17)12(19)21-9-6-4-7-8(5-6)11(18)20-10(7)9/h6-10H,3-5H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 306.28 g/mol, XLogP of 2.46, 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) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20758448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).