3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid

C11H10F3N3O3S — CID 79791998

About 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid (PubChem CID 79791998) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
• PubChem CID: 79791998
• Molecular Formula: C11H10F3N3O3S
• Molecular Weight: 321.28 g/mol
• Exact Mass: 321.04
• IUPAC Name: 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
• SMILES: CC(NCc1noc(-c2cccs2)n1)(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O3S/c1-10(9(18)19,11(12,13)14)15-5-7-16-8(20-17-7)6-3-2-4-21-6/h2-4,15H,5H2,1H3,(H,18,19)
• InChIKey: RVGKBOQRUGVVKM-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.28
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid?

The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid (CID 79791998) is 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid?

The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid is CC(NCc1noc(-c2cccs2)n1)(C(=O)O)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid?

The InChIKey is RVGKBOQRUGVVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-10(9(18)19,11(12,13)14)15-5-7-16-8(20-17-7)6-3-2-4-21-6/h2-4,15H,5H2,1H3,(H,18,19).

What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid?

3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid has a molecular weight of 321.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 79791998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).