3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid

C8H11N3O3 — CID 106401851

IUPAC3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1ncon1
InChIInChI=1S/C8H11N3O3/c1-6(2-8(12)13)3-9-4-7-10-5-14-11-7/h2,5,9H,3-4H2,1H3,(H,12,13)
InChIKeyXDKVCWJHUTZGQB-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.19
Rot. Bonds5

About 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid

3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid (PubChem CID 106401851) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
PubChem CID106401851
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1ncon1
InChIInChI=1S/C8H11N3O3/c1-6(2-8(12)13)3-9-4-7-10-5-14-11-7/h2,5,9H,3-4H2,1H3,(H,12,13)
InChIKeyXDKVCWJHUTZGQB-UHFFFAOYSA-N
XLogP0.19
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394626
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
3-Methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401723
2-Methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401729
2-Ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401756
Methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401784
2-[(1,2,4-Oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid
CID 106401793

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid (CID 106401851) is 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid is CC(=CC(=O)O)CNCc1ncon1.
What is the InChIKey of 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The InChIKey is XDKVCWJHUTZGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(2-8(12)13)3-9-4-7-10-5-14-11-7/h2,5,9H,3-4H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 106401851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).