1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid

C10H19NO6S2 — CID 82838688

IUPAC1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO6S2/c1-3-4-10(9(12)13)5-6-11(7-10)19(16,17)8-18(2,14)15/h3-8H2,1-2H3,(H,12,13)
InChIKeyVNXCKWGHGJUKHC-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.10
Rot. Bonds6

About 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid

1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 82838688) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID82838688
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO6S2/c1-3-4-10(9(12)13)5-6-11(7-10)19(16,17)8-18(2,14)15/h3-8H2,1-2H3,(H,12,13)
InChIKeyVNXCKWGHGJUKHC-UHFFFAOYSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 63245394
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 136548750
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55165191
1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
CID 63149283
1-(methylsulfonylmethylsulfonyl)-3-propylazetidin-3-amine
CID 82843500
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
4-methyl-1-(methylsulfonylmethylsulfonyl)piperidin-4-ol
CID 82842950

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid (CID 82838688) is 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)CS(C)(=O)=O)C1.
What is the InChIKey of 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is VNXCKWGHGJUKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-3-4-10(9(12)13)5-6-11(7-10)19(16,17)8-18(2,14)15/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82838688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).