1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H10F3N3O3S — CID 63709424

IUPAC1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C10H10F3N3O3S/c11-10(12,13)9(7(18)19)1-2-16(4-9)6(17)5-3-20-8(14)15-5/h3H,1-2,4H2,(H2,14,15)(H,18,19)
InChIKeyGXEOHNHAUWEPCK-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.20
Rot. Bonds2

About 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709424) has the molecular formula C10H10F3N3O3S and a molecular weight of 309.27 g/mol. Its IUPAC name is 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709424
Molecular FormulaC10H10F3N3O3S
Molecular Weight309.27 g/mol
Exact Mass309.04
IUPAC Name1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C10H10F3N3O3S/c11-10(12,13)9(7(18)19)1-2-16(4-9)6(17)5-3-20-8(14)15-5/h3H,1-2,4H2,(H2,14,15)(H,18,19)
InChIKeyGXEOHNHAUWEPCK-UHFFFAOYSA-N
XLogP1.20
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709424) is 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Nc1nc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GXEOHNHAUWEPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3S/c11-10(12,13)9(7(18)19)1-2-16(4-9)6(17)5-3-20-8(14)15-5/h3H,1-2,4H2,(H2,14,15)(H,18,19).
What are the key properties of 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).