ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate

C9H13N3O3 — CID 106401832

IUPACethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate
SMILESC=C(CNCc1ncon1)C(=O)OCC
InChIInChI=1S/C9H13N3O3/c1-3-14-9(13)7(2)4-10-5-8-11-6-15-12-8/h6,10H,2-5H2,1H3
InChIKeyHIZLRFVSAKAOMJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.28
Rot. Bonds6

About ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate

ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate (PubChem CID 106401832) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate
PubChem CID106401832
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate
SMILESC=C(CNCc1ncon1)C(=O)OCC
InChIInChI=1S/C9H13N3O3/c1-3-14-9(13)7(2)4-10-5-8-11-6-15-12-8/h6,10H,2-5H2,1H3
InChIKeyHIZLRFVSAKAOMJ-UHFFFAOYSA-N
XLogP0.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1,2,4-Oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate
CID 178076792
Ethyl 3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
CID 61972702
Ethyl 2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103241484
Ethyl 2-methyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
CID 106398643
Methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
CID 106398664
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
ethyl (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106400493
Ethyl 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoate
CID 106401702
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
Ethyl 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoate
CID 106401959
Methyl 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106402044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate (CID 106401832) is ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate is C=C(CNCc1ncon1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate?
The InChIKey is HIZLRFVSAKAOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-14-9(13)7(2)4-10-5-8-11-6-15-12-8/h6,10H,2-5H2,1H3.
What are the key properties of ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate?
ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate is sourced from PubChem (CID 106401832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).