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

C11H16F3N3O3 — CID 79790766

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-3-4-5-7-16-8(20-17-7)6-15-10(2,9(18)19)11(12,13)14/h15H,3-6H2,1-2H3,(H,18,19)
InChIKeyLBIJJHTZDFJLDF-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.91
Rot. Bonds7

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

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790766) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790766
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-3-4-5-7-16-8(20-17-7)6-15-10(2,9(18)19)11(12,13)14/h15H,3-6H2,1-2H3,(H,18,19)
InChIKeyLBIJJHTZDFJLDF-UHFFFAOYSA-N
XLogP1.91
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790766) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCCCc1noc(CNC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is LBIJJHTZDFJLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-3-4-5-7-16-8(20-17-7)6-15-10(2,9(18)19)11(12,13)14/h15H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-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 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).