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

C12H14F3NO2S — CID 65061065

IUPAC1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ccsc1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c1-8(9-2-5-19-6-9)16-4-3-11(7-16,10(17)18)12(13,14)15/h2,5-6,8H,3-4,7H2,1H3,(H,17,18)
InChIKeyDVDBTMXWMSZUAT-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.15
Rot. Bonds3

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

1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061065) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061065
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ccsc1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c1-8(9-2-5-19-6-9)16-4-3-11(7-16,10(17)18)12(13,14)15/h2,5-6,8H,3-4,7H2,1H3,(H,17,18)
InChIKeyDVDBTMXWMSZUAT-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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Related Compounds

(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129379112
(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
CID 67451577
2-Pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
CID 67456464
(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
CID 67456765
4,4,4-Trifluoro-3-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
CID 63068611
1-(3-Methylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708863
1-(3-Ethylthiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708871
1-[(5-Ethylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709453
1-(Thiophen-3-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710555
1-(2-Thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710683
1-(Thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-(2-Thiophen-2-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63775159

Frequently Asked Questions

What is the IUPAC name of 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061065) is 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1ccsc1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DVDBTMXWMSZUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-8(9-2-5-19-6-9)16-4-3-11(7-16,10(17)18)12(13,14)15/h2,5-6,8H,3-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-thiophen-3-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-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).