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

C11H19NO6S — CID 55049512

IUPAC3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCOC(=O)CS(=O)(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C11H19NO6S/c1-18-11(15)8-19(16,17)12-6-4-9(5-7-12)2-3-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyZTJQETCOPGWLEI-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.07
Rot. Bonds6

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

3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 55049512) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid
PubChem CID55049512
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCOC(=O)CS(=O)(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C11H19NO6S/c1-18-11(15)8-19(16,17)12-6-4-9(5-7-12)2-3-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyZTJQETCOPGWLEI-UHFFFAOYSA-N
XLogP0.07
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
3-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid
CID 83047134
2-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-3-yl]acetic acid
CID 83068027
2-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylic acid
CID 103342547
2-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylic acid
CID 103343142
Methyl 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl]cyclopentane-1-carboxylate
CID 86819368
1-[(2-Ethoxy-2-oxoethyl)sulfonyl]-4-piperidinecarboxylic acid
CID 17906600
3-[1-[4-[(2-Methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid
CID 21068679
1-(Isopropylsulfonyl)piperidine-4-carboxylic acid
CID 21334204
1-(3-Methoxy-3-oxopropyl)sulfonylpiperidine-3-carboxylic acid
CID 54952647
7-Methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 59333124

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid (CID 55049512) is 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid is COC(=O)CS(=O)(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is ZTJQETCOPGWLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-18-11(15)8-19(16,17)12-6-4-9(5-7-12)2-3-10(13)14/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid?
3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).