2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid

C8H15NO6S2 — CID 82839173

IUPAC2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H15NO6S2/c1-6-7(8(10)11)3-4-9(6)17(14,15)5-16(2,12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyJCLFOWBYXDXPCR-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.89
Rot. Bonds4

About 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 82839173) has the molecular formula C8H15NO6S2 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID82839173
Molecular FormulaC8H15NO6S2
Molecular Weight285.34 g/mol
Exact Mass285.03
IUPAC Name2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H15NO6S2/c1-6-7(8(10)11)3-4-9(6)17(14,15)5-16(2,12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyJCLFOWBYXDXPCR-UHFFFAOYSA-N
XLogP-0.89
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 102776357
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
CID 122105024
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
CID 82839707
2-(2,3-dimethylpyrrolidin-1-yl)sulfonylacetic acid
CID 130834658
(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104935
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
4-(methylsulfonylmethylsulfonyl)morpholine-2-carboxylic acid
CID 82839163
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
1-(methylsulfonylmethylsulfonyl)pyrrolidin-3-ol
CID 82843149
(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 82839173) is 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JCLFOWBYXDXPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S2/c1-6-7(8(10)11)3-4-9(6)17(14,15)5-16(2,12)13/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82839173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).