1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3NO2S — CID 63775159

IUPAC1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCc2cccs2)C1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)11(10(17)18)4-6-16(8-11)5-3-9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyOIDQNAHUZWUJMH-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.63
Rot. Bonds4

About 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63775159) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63775159
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCc2cccs2)C1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)11(10(17)18)4-6-16(8-11)5-3-9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyOIDQNAHUZWUJMH-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63775159) is 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CCc2cccs2)C1.
What is the InChIKey of 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OIDQNAHUZWUJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)11(10(17)18)4-6-16(8-11)5-3-9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63775159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).