(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate

C13H17FO4 — CID 58823612

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H17FO4/c1-3-13(2,14)12(16)18-9-6-4-7-8(5-6)11(15)17-10(7)9/h6-10H,3-5H2,1-2H3
InChIKeyGOVNSPBZRFZFKD-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.62
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate (PubChem CID 58823612) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate
PubChem CID58823612
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H17FO4/c1-3-13(2,14)12(16)18-9-6-4-7-8(5-6)11(15)17-10(7)9/h6-10H,3-5H2,1-2H3
InChIKeyGOVNSPBZRFZFKD-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.62
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-fluoro-2-methylbutanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate (CID 58823612) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate?
The InChIKey is GOVNSPBZRFZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-3-13(2,14)12(16)18-9-6-4-7-8(5-6)11(15)17-10(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-fluoro-2-methylbutanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate has a molecular weight of 256.27 g/mol, XLogP of 1.62, 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-fluoro-2-methylbutanoate is sourced from PubChem (CID 58823612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).