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

C13H16F3NO2S — CID 65061264

IUPAC1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO2S/c1-2-9(10-4-3-7-20-10)17-6-5-12(8-17,11(18)19)13(14,15)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyDRRGWMJUTALWCC-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.54
Rot. Bonds4

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

1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061264) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061264
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO2S/c1-2-9(10-4-3-7-20-10)17-6-5-12(8-17,11(18)19)13(14,15)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyDRRGWMJUTALWCC-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.54
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-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061264) is 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DRRGWMJUTALWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-2-9(10-4-3-7-20-10)17-6-5-12(8-17,11(18)19)13(14,15)16/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).