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

C11H16F3N3O3 — CID 79789159

IUPAC3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cc1nc(CNC(C)(C(=O)O)C(F)(F)F)no1
InChIInChI=1S/C11H16F3N3O3/c1-6(2)4-8-16-7(17-20-8)5-15-10(3,9(18)19)11(12,13)14/h6,15H,4-5H2,1-3H3,(H,18,19)
InChIKeyLJDYCZMUJANQQF-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.76
Rot. Bonds6

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

3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (PubChem CID 79789159) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
PubChem CID79789159
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cc1nc(CNC(C)(C(=O)O)C(F)(F)F)no1
InChIInChI=1S/C11H16F3N3O3/c1-6(2)4-8-16-7(17-20-8)5-15-10(3,9(18)19)11(12,13)14/h6,15H,4-5H2,1-3H3,(H,18,19)
InChIKeyLJDYCZMUJANQQF-UHFFFAOYSA-N
XLogP1.76
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (CID 79789159) is 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is CC(C)Cc1nc(CNC(C)(C(=O)O)C(F)(F)F)no1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The InChIKey is LJDYCZMUJANQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-6(2)4-8-16-7(17-20-8)5-15-10(3,9(18)19)11(12,13)14/h6,15H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid has a molecular weight of 295.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 79789159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).