1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

C13H15F3N2O3S — CID 167908568

IUPAC1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cc1csc(CCC(F)(F)F)n1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)4-3-10-17-8(7-22-10)6-11(19)18-5-1-2-9(18)12(20)21/h7,9H,1-6H2,(H,20,21)
InChIKeyNYXZFXMMFVIYMP-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.26
Rot. Bonds5

About 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 167908568) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID167908568
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cc1csc(CCC(F)(F)F)n1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)4-3-10-17-8(7-22-10)6-11(19)18-5-1-2-9(18)12(20)21/h7,9H,1-6H2,(H,20,21)
InChIKeyNYXZFXMMFVIYMP-UHFFFAOYSA-N
XLogP2.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 167908568) is 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Cc1csc(CCC(F)(F)F)n1.
What is the InChIKey of 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NYXZFXMMFVIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)4-3-10-17-8(7-22-10)6-11(19)18-5-1-2-9(18)12(20)21/h7,9H,1-6H2,(H,20,21).
What are the key properties of 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167908568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).