2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H16F3N3O3 — CID 79791183

IUPAC2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)c1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-9(2,3)7-16-6(20-17-7)5-15-10(4,8(18)19)11(12,13)14/h15H,5H2,1-4H3,(H,18,19)
InChIKeyUKCJWRUAIKNDJM-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.86
Rot. Bonds4

About 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791183) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791183
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)c1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-9(2,3)7-16-6(20-17-7)5-15-10(4,8(18)19)11(12,13)14/h15H,5H2,1-4H3,(H,18,19)
InChIKeyUKCJWRUAIKNDJM-UHFFFAOYSA-N
XLogP1.86
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791183) is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(C)(C)c1noc(CNC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is UKCJWRUAIKNDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-9(2,3)7-16-6(20-17-7)5-15-10(4,8(18)19)11(12,13)14/h15H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 295.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).