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

C12H21NO7S — CID 63875974

IUPAC3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid
SMILESCCOC(=O)CS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H21NO7S/c1-2-19-12(16)9-21(17,18)13-6-3-10(4-7-13)20-8-5-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyJZDJNOXDDWKYKQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.17
Rot. Bonds8

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

3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid (PubChem CID 63875974) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid
PubChem CID63875974
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid
SMILESCCOC(=O)CS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H21NO7S/c1-2-19-12(16)9-21(17,18)13-6-3-10(4-7-13)20-8-5-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyJZDJNOXDDWKYKQ-UHFFFAOYSA-N
XLogP-0.17
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid (CID 63875974) is 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid is CCOC(=O)CS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The InChIKey is JZDJNOXDDWKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-2-19-12(16)9-21(17,18)13-6-3-10(4-7-13)20-8-5-11(14)15/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid has a molecular weight of 323.37 g/mol, XLogP of -0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63875974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).