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

C12H14F2O4 — CID 59602306

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H14F2O4/c1-12(13,14)11(16)17-4-8-5-2-6-7(3-5)10(15)18-9(6)8/h5-9H,2-4H2,1H3
InChIKeyXORVSUMAPZYLQD-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.38
Rot. Bonds3

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

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate (PubChem CID 59602306) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
PubChem CID59602306
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H14F2O4/c1-12(13,14)11(16)17-4-8-5-2-6-7(3-5)10(15)18-9(6)8/h5-9H,2-4H2,1H3
InChIKeyXORVSUMAPZYLQD-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.38
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 2,2-difluoropropanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate (CID 59602306) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?
The InChIKey is XORVSUMAPZYLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-12(13,14)11(16)17-4-8-5-2-6-7(3-5)10(15)18-9(6)8/h5-9H,2-4H2,1H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate has a molecular weight of 260.24 g/mol, XLogP of 1.38, 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 2,2-difluoropropanoate is sourced from PubChem (CID 59602306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).