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

C12H18F3NO4S — CID 65065561

IUPAC1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)C1CCCC1N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4S/c1-21(19,20)9-4-2-3-8(9)16-6-5-11(7-16,10(17)18)12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyCSXKFHLULMIWAC-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.29
Rot. Bonds3

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

1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65065561) has the molecular formula C12H18F3NO4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65065561
Molecular FormulaC12H18F3NO4S
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)C1CCCC1N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4S/c1-21(19,20)9-4-2-3-8(9)16-6-5-11(7-16,10(17)18)12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyCSXKFHLULMIWAC-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708909
1-(2-Ethylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710182
1-(3-Methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710902
1-(1,1-Dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060962
1-(1,1-Dioxothian-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061314
1-(3-Ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65097783
1-(5-Methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79949474
3-Ethyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 83067730
1-Cyclopentylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105360828
1-(2-Propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106727539
1-(2-Propan-2-ylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106727540

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65065561) is 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)C1CCCC1N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CSXKFHLULMIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S/c1-21(19,20)9-4-2-3-8(9)16-6-5-11(7-16,10(17)18)12(13,14)15/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).