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

C9H14F3NO4S — CID 63708726

IUPAC1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-18(16,17)5-4-13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyLVKDVUDUOYWTPD-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.37
Rot. Bonds4

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

1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708726) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708726
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-18(16,17)5-4-13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyLVKDVUDUOYWTPD-UHFFFAOYSA-N
XLogP0.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708909
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(2-Ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709257

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708726) is 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LVKDVUDUOYWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-18(16,17)5-4-13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15).
What are the key properties of 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).