1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H9BrF3N3O3S — CID 63709442

IUPAC1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H9BrF3N3O3S/c11-5-3-15-7(21-5)16-8(20)17-2-1-9(4-17,6(18)19)10(12,13)14/h3H,1-2,4H2,(H,18,19)(H,15,16,20)
InChIKeyPJSCAYRRFVMOFL-UHFFFAOYSA-N
MW388.17 g/mol
LogP2.78
Rot. Bonds2

About 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709442) has the molecular formula C10H9BrF3N3O3S and a molecular weight of 388.17 g/mol. Its IUPAC name is 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709442
Molecular FormulaC10H9BrF3N3O3S
Molecular Weight388.17 g/mol
Exact Mass386.95
IUPAC Name1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H9BrF3N3O3S/c11-5-3-15-7(21-5)16-8(20)17-2-1-9(4-17,6(18)19)10(12,13)14/h3H,1-2,4H2,(H,18,19)(H,15,16,20)
InChIKeyPJSCAYRRFVMOFL-UHFFFAOYSA-N
XLogP2.78
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709442) is 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(Nc1ncc(Br)s1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PJSCAYRRFVMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O3S/c11-5-3-15-7(21-5)16-8(20)17-2-1-9(4-17,6(18)19)10(12,13)14/h3H,1-2,4H2,(H,18,19)(H,15,16,20).
What are the key properties of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 388.17 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).