1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid

C8H15NO6S2 — CID 63245179

IUPAC1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C8H15NO6S2/c1-16(12,13)4-5-17(14,15)9-3-2-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyGAGOXETYGOJNAV-UHFFFAOYSA-N
MW285.34 g/mol
LogP-1.23
Rot. Bonds5

About 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid

1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63245179) has the molecular formula C8H15NO6S2 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63245179
Molecular FormulaC8H15NO6S2
Molecular Weight285.34 g/mol
Exact Mass285.03
IUPAC Name1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C8H15NO6S2/c1-16(12,13)4-5-17(14,15)9-3-2-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyGAGOXETYGOJNAV-UHFFFAOYSA-N
XLogP-1.23
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-(2-Methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710525
1-(3-Methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63858203
1-(2-Methylpropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64479995
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 83068329
1-(4,4,4-Trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 83068475
(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 114085534
1-(3-Fluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
CID 120082977
1-(3-Fluoropropylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120398386
1-(4-Fluorobutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 121768463
(3S,4S)-1-(3-methylbutylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121816255

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63245179) is 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GAGOXETYGOJNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S2/c1-16(12,13)4-5-17(14,15)9-3-2-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63245179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).