tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate

C13H20N2O5S — CID 118095754

IUPACtert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate
SMILESCCc1nc(S(C)(=O)=O)ncc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O5S/c1-6-9-10(7-14-12(15-9)21(5,17)18)19-8-11(16)20-13(2,3)4/h7H,6,8H2,1-5H3
InChIKeyMGOJRXAADXCUBW-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.16
Rot. Bonds5

About tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate

tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate (PubChem CID 118095754) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate
PubChem CID118095754
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Nametert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate
SMILESCCc1nc(S(C)(=O)=O)ncc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O5S/c1-6-9-10(7-14-12(15-9)21(5,17)18)19-8-11(16)20-13(2,3)4/h7H,6,8H2,1-5H3
InChIKeyMGOJRXAADXCUBW-UHFFFAOYSA-N
XLogP1.16
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate (CID 118095754) is tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate is CCc1nc(S(C)(=O)=O)ncc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate?
The InChIKey is MGOJRXAADXCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-6-9-10(7-14-12(15-9)21(5,17)18)19-8-11(16)20-13(2,3)4/h7H,6,8H2,1-5H3.
What are the key properties of tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate?
tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate has a molecular weight of 316.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethyl-2-methylsulfonylpyrimidin-5-yl)oxyacetate is sourced from PubChem (CID 118095754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).