methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate

C9H15N3O3 — CID 106400591

IUPACmethyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1ncon1
InChIInChI=1S/C9H15N3O3/c1-14-9(13)3-2-5-10-6-4-8-11-7-15-12-8/h7,10H,2-6H2,1H3
InChIKeyOPVSIMGLTVTFFS-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.15
Rot. Bonds7

About methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate

methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate (PubChem CID 106400591) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate
PubChem CID106400591
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Namemethyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1ncon1
InChIInChI=1S/C9H15N3O3/c1-14-9(13)3-2-5-10-6-4-8-11-7-15-12-8/h7,10H,2-6H2,1H3
InChIKeyOPVSIMGLTVTFFS-UHFFFAOYSA-N
XLogP0.15
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate?
The IUPAC name of methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate (CID 106400591) is methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate is COC(=O)CCCNCCc1ncon1.
What is the InChIKey of methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate?
The InChIKey is OPVSIMGLTVTFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-14-9(13)3-2-5-10-6-4-8-11-7-15-12-8/h7,10H,2-6H2,1H3.
What are the key properties of methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate?
methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate has a molecular weight of 213.24 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate is sourced from PubChem (CID 106400591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).