spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate

C13H19FO4 — CID 58108130

IUPACspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC1C2CCC(C2)C12OCCO2
InChIInChI=1S/C13H19FO4/c1-12(2,14)11(15)18-10-8-3-4-9(7-8)13(10)16-5-6-17-13/h8-10H,3-7H2,1-2H3
InChIKeyXNPBJUKKGXUPNG-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.82
Rot. Bonds2

About spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate

spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate (PubChem CID 58108130) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate
PubChem CID58108130
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Namespiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC1C2CCC(C2)C12OCCO2
InChIInChI=1S/C13H19FO4/c1-12(2,14)11(15)18-10-8-3-4-9(7-8)13(10)16-5-6-17-13/h8-10H,3-7H2,1-2H3
InChIKeyXNPBJUKKGXUPNG-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate?
The IUPAC name of spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate (CID 58108130) is spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OC1C2CCC(C2)C12OCCO2.
What is the InChIKey of spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate?
The InChIKey is XNPBJUKKGXUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO4/c1-12(2,14)11(15)18-10-8-3-4-9(7-8)13(10)16-5-6-17-13/h8-10H,3-7H2,1-2H3.
What are the key properties of spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate?
spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate has a molecular weight of 258.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 58108130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).