4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid

C13H19NO6S — CID 106586193

IUPAC4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid
SMILESCOCC1CCCN(S(=O)(=O)c2cc(C(=O)O)oc2C)C1
InChIInChI=1S/C13H19NO6S/c1-9-12(6-11(20-9)13(15)16)21(17,18)14-5-3-4-10(7-14)8-19-2/h6,10H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyZZLMZRRYJXWOGL-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.33
Rot. Bonds5

About 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid

4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid (PubChem CID 106586193) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid
PubChem CID106586193
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid
SMILESCOCC1CCCN(S(=O)(=O)c2cc(C(=O)O)oc2C)C1
InChIInChI=1S/C13H19NO6S/c1-9-12(6-11(20-9)13(15)16)21(17,18)14-5-3-4-10(7-14)8-19-2/h6,10H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyZZLMZRRYJXWOGL-UHFFFAOYSA-N
XLogP1.33
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-hydroxypiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylic acid
CID 62804142
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-yl]methanamine
CID 106590010
(3-ethylpiperidin-1-yl)-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 55761088
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-methylfuran-3-sulfonamide
CID 65387146
5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid
CID 62805219
[4-(methylaminomethyl)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 119543461
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanol
CID 106589877
5-methyl-4-thiomorpholin-4-ylsulfonylfuran-2-carboxylic acid
CID 62803789
[4-chloro-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanamine
CID 106590007
1-[3-[3-(methoxymethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-N-methylmethanamine
CID 106590013

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid (CID 106586193) is 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid is COCC1CCCN(S(=O)(=O)c2cc(C(=O)O)oc2C)C1.
What is the InChIKey of 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid?
The InChIKey is ZZLMZRRYJXWOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9-12(6-11(20-9)13(15)16)21(17,18)14-5-3-4-10(7-14)8-19-2/h6,10H,3-5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid?
4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid has a molecular weight of 317.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106586193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).