3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid

C10H19NO6S2 — CID 82839707

IUPAC3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C10H19NO6S2/c1-18(14,15)8-19(16,17)11-7-3-2-4-9(11)5-6-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyRYXZWVNATQPSDA-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.04
Rot. Bonds6

About 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid

3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid (PubChem CID 82839707) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
PubChem CID82839707
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C10H19NO6S2/c1-18(14,15)8-19(16,17)11-7-3-2-4-9(11)5-6-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyRYXZWVNATQPSDA-UHFFFAOYSA-N
XLogP0.04
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82843290
2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
CID 63245000
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylacetic acid
CID 43578571
2-(1-methylsulfonylpiperidin-2-yl)ethanol
CID 60956631
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
CID 104937156
3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
CID 102690769
3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid
CID 174627271
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid
CID 125149445
2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid (CID 82839707) is 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid is CS(=O)(=O)CS(=O)(=O)N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid?
The InChIKey is RYXZWVNATQPSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-18(14,15)8-19(16,17)11-7-3-2-4-9(11)5-6-10(12)13/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid?
3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 82839707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).