2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid

C8H12F3NO4S — CID 83075818

IUPAC2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-2-7(6(13)14)4-3-5-12(7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyOHMMEYHVHFIELP-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.17
Rot. Bonds3

About 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83075818) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID83075818
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-2-7(6(13)14)4-3-5-12(7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyOHMMEYHVHFIELP-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 83076062
1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075193
2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075904
2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103309279
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83076142
2-ethyl-1-[methyl(3,3,3-trifluoropropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070845

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid (CID 83075818) is 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OHMMEYHVHFIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-2-7(6(13)14)4-3-5-12(7)17(15,16)8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).