2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H16F3N3O3 — CID 79258689

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)Cc1noc(CN(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-7(2)3-8-15-9(20-16-8)4-17(5-10(18)19)6-11(12,13)14/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyDJHJGVVUMHXMJP-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.72
Rot. Bonds7

About 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258689) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258689
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)Cc1noc(CN(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-7(2)3-8-15-9(20-16-8)4-17(5-10(18)19)6-11(12,13)14/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyDJHJGVVUMHXMJP-UHFFFAOYSA-N
XLogP1.72
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258689) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)Cc1noc(CN(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DJHJGVVUMHXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-7(2)3-8-15-9(20-16-8)4-17(5-10(18)19)6-11(12,13)14/h7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.26 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).