1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO2S — CID 79949474

IUPAC1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(N2CCC(C(=O)O)(C(F)(F)F)C2)CS1
InChIInChI=1S/C11H16F3NO2S/c1-7-4-8(5-18-7)15-3-2-10(6-15,9(16)17)11(12,13)14/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyXXTNWVKGUZXSDH-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.22
Rot. Bonds2

About 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 79949474) has the molecular formula C11H16F3NO2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID79949474
Molecular FormulaC11H16F3NO2S
Molecular Weight283.31 g/mol
Exact Mass283.09
IUPAC Name1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(N2CCC(C(=O)O)(C(F)(F)F)C2)CS1
InChIInChI=1S/C11H16F3NO2S/c1-7-4-8(5-18-7)15-3-2-10(6-15,9(16)17)11(12,13)14/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyXXTNWVKGUZXSDH-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 79949474) is 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CC(N2CCC(C(=O)O)(C(F)(F)F)C2)CS1.
What is the InChIKey of 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XXTNWVKGUZXSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2S/c1-7-4-8(5-18-7)15-3-2-10(6-15,9(16)17)11(12,13)14/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79949474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).