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

C9H13N3O3 — CID 106401756

IUPAC2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
SMILESCCC(=CCNCc1ncon1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-2-7(9(13)14)3-4-10-5-8-11-6-15-12-8/h3,6,10H,2,4-5H2,1H3,(H,13,14)
InChIKeyWCFNYDFKNNTLMJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.58
Rot. Bonds6

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

2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid (PubChem CID 106401756) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
PubChem CID106401756
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
SMILESCCC(=CCNCc1ncon1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-2-7(9(13)14)3-4-10-5-8-11-6-15-12-8/h3,6,10H,2,4-5H2,1H3,(H,13,14)
InChIKeyWCFNYDFKNNTLMJ-UHFFFAOYSA-N
XLogP0.58
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241442
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394626
2-Ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401634
Methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401727
2-Methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401729
Methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401784
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401837
3-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401851
Methyl 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401856
2-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401858
2-Ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402021
3-Methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402091

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid (CID 106401756) is 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid is CCC(=CCNCc1ncon1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The InChIKey is WCFNYDFKNNTLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-7(9(13)14)3-4-10-5-8-11-6-15-12-8/h3,6,10H,2,4-5H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 106401756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).