3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C12H14F2O5 — CID 58100667

IUPAC3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F
InChIInChI=1S/C12H14F2O5/c1-4(12(2,13)14)17-10(15)7-5-3-6-9(18-5)8(7)11(16)19-6/h4-9H,3H2,1-2H3
InChIKeyUJQPMSKBSLYNKX-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.90
Rot. Bonds3

About 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58100667) has the molecular formula C12H14F2O5 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58100667
Molecular FormulaC12H14F2O5
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F
InChIInChI=1S/C12H14F2O5/c1-4(12(2,13)14)17-10(15)7-5-3-6-9(18-5)8(7)11(16)19-6/h4-9H,3H2,1-2H3
InChIKeyUJQPMSKBSLYNKX-UHFFFAOYSA-N
XLogP0.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58100667) is 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UJQPMSKBSLYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-4(12(2,13)14)17-10(15)7-5-3-6-9(18-5)8(7)11(16)19-6/h4-9H,3H2,1-2H3.
What are the key properties of 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58100667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).