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

C8H15NO6S2 — CID 102776357

IUPAC3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)CS(C)(=O)=O)C1C(=O)O
InChIInChI=1S/C8H15NO6S2/c1-6-3-4-9(7(6)8(10)11)17(14,15)5-16(2,12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyLIJGOWWIIADANH-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.89
Rot. Bonds4

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

3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 102776357) has the molecular formula C8H15NO6S2 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID102776357
Molecular FormulaC8H15NO6S2
Molecular Weight285.34 g/mol
Exact Mass285.03
IUPAC Name3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)CS(C)(=O)=O)C1C(=O)O
InChIInChI=1S/C8H15NO6S2/c1-6-3-4-9(7(6)8(10)11)17(14,15)5-16(2,12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyLIJGOWWIIADANH-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid (CID 102776357) is 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid is CC1CCN(S(=O)(=O)CS(C)(=O)=O)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LIJGOWWIIADANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S2/c1-6-3-4-9(7(6)8(10)11)17(14,15)5-16(2,12)13/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-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 3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).