3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C12H14F3N3O3S — CID 122094315

IUPAC3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC(c2nccs2)C(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3S/c1-11(9(19)20)2-4-18(6-11)10(21)17-7(12(13,14)15)8-16-3-5-22-8/h3,5,7H,2,4,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyGXKUBAOFGRDURD-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.25
Rot. Bonds3

About 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122094315) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122094315
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC(c2nccs2)C(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3S/c1-11(9(19)20)2-4-18(6-11)10(21)17-7(12(13,14)15)8-16-3-5-22-8/h3,5,7H,2,4,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyGXKUBAOFGRDURD-UHFFFAOYSA-N
XLogP2.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122094315) is 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC(c2nccs2)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GXKUBAOFGRDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-11(9(19)20)2-4-18(6-11)10(21)17-7(12(13,14)15)8-16-3-5-22-8/h3,5,7H,2,4,6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122094315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).