ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate

C11H17N3O3 — CID 106419605

IUPACethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate
SMILESC=C(CNCCc1noc(C)n1)C(=O)OCC
InChIInChI=1S/C11H17N3O3/c1-4-16-11(15)8(2)7-12-6-5-10-13-9(3)17-14-10/h12H,2,4-7H2,1,3H3
InChIKeyYLPNWIPHBSJSIL-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.63
Rot. Bonds7

About ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate

ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate (PubChem CID 106419605) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate
PubChem CID106419605
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate
SMILESC=C(CNCCc1noc(C)n1)C(=O)OCC
InChIInChI=1S/C11H17N3O3/c1-4-16-11(15)8(2)7-12-6-5-10-13-9(3)17-14-10/h12H,2,4-7H2,1,3H3
InChIKeyYLPNWIPHBSJSIL-UHFFFAOYSA-N
XLogP0.63
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Ethyl 2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103241484
Ethyl 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
CID 103714527
Methyl 2-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 103728205
Methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401657
Ethyl 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoate
CID 106401702
Ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate
CID 106401832
Ethyl 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoate
CID 106401959
Ethyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate
CID 106402071
Ethyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
CID 106415870
Methyl 2,2-dimethyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
CID 106415877
ethyl (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106415886
Methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
CID 106416098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate (CID 106419605) is ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate is C=C(CNCCc1noc(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate?
The InChIKey is YLPNWIPHBSJSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-16-11(15)8(2)7-12-6-5-10-13-9(3)17-14-10/h12H,2,4-7H2,1,3H3.
What are the key properties of ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate?
ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate is sourced from PubChem (CID 106419605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).