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

C9H14F3NO6S2 — CID 63710525

IUPAC1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO6S2/c1-20(16,17)4-5-21(18,19)13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyTXIIEELGXUNXOG-UHFFFAOYSA-N
MW353.34 g/mol
LogP-0.30
Rot. Bonds5

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

1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710525) has the molecular formula C9H14F3NO6S2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710525
Molecular FormulaC9H14F3NO6S2
Molecular Weight353.34 g/mol
Exact Mass353.02
IUPAC Name1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO6S2/c1-20(16,17)4-5-21(18,19)13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyTXIIEELGXUNXOG-UHFFFAOYSA-N
XLogP-0.30
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-(Difluoromethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708541
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710525) is 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TXIIEELGXUNXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO6S2/c1-20(16,17)4-5-21(18,19)13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15).
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).