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

C13H14F3NO3S — CID 63709780

IUPAC1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCc1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)12(11(19)20)5-6-17(8-12)10(18)4-3-9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyLSQIOBHESJTGCI-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.55
Rot. Bonds4

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

1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709780) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709780
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCc1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)12(11(19)20)5-6-17(8-12)10(18)4-3-9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyLSQIOBHESJTGCI-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709780) is 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CCc1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LSQIOBHESJTGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)12(11(19)20)5-6-17(8-12)10(18)4-3-9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,19,20).
What are the key properties of 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-2-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).