2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid

C10H15N3O3 — CID 106401634

IUPAC2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1noc(C)n1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-3-8(10(14)15)4-5-11-6-9-12-7(2)16-13-9/h4,11H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyRSAYPWPCGNGYGI-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.89
Rot. Bonds6

About 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid

2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid (PubChem CID 106401634) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
PubChem CID106401634
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1noc(C)n1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-3-8(10(14)15)4-5-11-6-9-12-7(2)16-13-9/h4,11H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyRSAYPWPCGNGYGI-UHFFFAOYSA-N
XLogP0.89
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.89
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-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241421
3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
Methyl 2-ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241427
2-Ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241442
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394563
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
Methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401657
2-[[(5-Methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid
CID 106401664
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401708
3-Methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401723
Methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401727

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid (CID 106401634) is 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid is CCC(=CCNCc1noc(C)n1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
The InChIKey is RSAYPWPCGNGYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-8(10(14)15)4-5-11-6-9-12-7(2)16-13-9/h4,11H,3,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid?
2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106401634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).