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

C12H14F3NO2S — CID 65060613

IUPAC1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c1-8(9-3-2-6-19-9)16-5-4-11(7-16,10(17)18)12(13,14)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyXCTJWXJRBWUHAO-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.15
Rot. Bonds3

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

1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060613) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060613
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c1-8(9-3-2-6-19-9)16-5-4-11(7-16,10(17)18)12(13,14)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyXCTJWXJRBWUHAO-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060613) is 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XCTJWXJRBWUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-8(9-3-2-6-19-9)16-5-4-11(7-16,10(17)18)12(13,14)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).