ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate

C9H15N3O3 — CID 64578576

IUPACethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCc1ncon1
InChIInChI=1S/C9H15N3O3/c1-2-14-9(13)4-3-5-10-6-8-11-7-15-12-8/h7,10H,2-6H2,1H3
InChIKeyCKNUKDRTCOVWDK-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.50
Rot. Bonds7

About ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate

ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate (PubChem CID 64578576) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate
PubChem CID64578576
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCc1ncon1
InChIInChI=1S/C9H15N3O3/c1-2-14-9(13)4-3-5-10-6-8-11-7-15-12-8/h7,10H,2-6H2,1H3
InChIKeyCKNUKDRTCOVWDK-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
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 ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate (CID 64578576) is ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate is CCOC(=O)CCCNCc1ncon1.
What is the InChIKey of ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate?
The InChIKey is CKNUKDRTCOVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-2-14-9(13)4-3-5-10-6-8-11-7-15-12-8/h7,10H,2-6H2,1H3.
What are the key properties of ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate?
ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate has a molecular weight of 213.24 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2,4-oxadiazol-3-ylmethylamino)butanoate is sourced from PubChem (CID 64578576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).