3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid

C11H19NO7S — CID 63875989

IUPAC3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid
SMILESCOC(=O)CS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H19NO7S/c1-18-11(15)8-20(16,17)12-5-2-9(3-6-12)19-7-4-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyWEYULGBYPKLLOI-UHFFFAOYSA-N
MW309.34 g/mol
LogP-0.56
Rot. Bonds7

About 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid

3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid (PubChem CID 63875989) has the molecular formula C11H19NO7S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid
PubChem CID63875989
Molecular FormulaC11H19NO7S
Molecular Weight309.34 g/mol
Exact Mass309.09
IUPAC Name3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid
SMILESCOC(=O)CS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H19NO7S/c1-18-11(15)8-20(16,17)12-5-2-9(3-6-12)19-7-4-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyWEYULGBYPKLLOI-UHFFFAOYSA-N
XLogP-0.56
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid (CID 63875989) is 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid is COC(=O)CS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The InChIKey is WEYULGBYPKLLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7S/c1-18-11(15)8-20(16,17)12-5-2-9(3-6-12)19-7-4-10(13)14/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid has a molecular weight of 309.34 g/mol, XLogP of -0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63875989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).