1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 63825047

IUPAC1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1cscn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(18)19)1-2-17(5-10)9(20)15-3-7-4-21-6-16-7/h4,6H,1-3,5H2,(H,15,20)(H,18,19)
InChIKeyHHDXXVYTZLYRLF-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.69
Rot. Bonds3

About 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63825047) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63825047
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1cscn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(18)19)1-2-17(5-10)9(20)15-3-7-4-21-6-16-7/h4,6H,1-3,5H2,(H,15,20)(H,18,19)
InChIKeyHHDXXVYTZLYRLF-UHFFFAOYSA-N
XLogP1.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63825047) is 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NCc1cscn1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HHDXXVYTZLYRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(18)19)1-2-17(5-10)9(20)15-3-7-4-21-6-16-7/h4,6H,1-3,5H2,(H,15,20)(H,18,19).
What are the key properties of 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63825047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).