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

C12H15FO4 — CID 58225915

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate
SMILESCC(F)C(=O)OCC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H15FO4/c1-5(13)11(14)16-4-9-6-2-7-8(3-6)12(15)17-10(7)9/h5-10H,2-4H2,1H3
InChIKeyTWPVVJSYLQKHQN-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.09
Rot. Bonds3

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

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate (PubChem CID 58225915) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate
PubChem CID58225915
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate
SMILESCC(F)C(=O)OCC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H15FO4/c1-5(13)11(14)16-4-9-6-2-7-8(3-6)12(15)17-10(7)9/h5-10H,2-4H2,1H3
InChIKeyTWPVVJSYLQKHQN-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.09
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 2-fluoropropanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate (CID 58225915) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate is CC(F)C(=O)OCC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate?
The InChIKey is TWPVVJSYLQKHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4/c1-5(13)11(14)16-4-9-6-2-7-8(3-6)12(15)17-10(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 2-fluoropropanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoropropanoate has a molecular weight of 242.25 g/mol, XLogP of 1.09, 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 2-fluoropropanoate is sourced from PubChem (CID 58225915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).