methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate

C7H9N3O3 — CID 106401759

IUPACmethyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCc1ncon1
InChIInChI=1S/C7H9N3O3/c1-12-7(11)2-3-8-4-6-9-5-13-10-6/h2-3,5,8H,4H2,1H3/b3-2+
InChIKeyOWFRRGRUHFHQFD-NSCUHMNNSA-N
MW183.17 g/mol
LogP-0.15
Rot. Bonds4

About methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate

methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate (PubChem CID 106401759) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
PubChem CID106401759
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Namemethyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCc1ncon1
InChIInChI=1S/C7H9N3O3/c1-12-7(11)2-3-8-4-6-9-5-13-10-6/h2-3,5,8H,4H2,1H3/b3-2+
InChIKeyOWFRRGRUHFHQFD-NSCUHMNNSA-N
XLogP-0.15
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoate
CID 103241462
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
CID 106401636
(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid
CID 106401817
methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
CID 106402022
(E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106402062

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate (CID 106401759) is methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate is COC(=O)/C=C/NCc1ncon1.
What is the InChIKey of methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate?
The InChIKey is OWFRRGRUHFHQFD-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-12-7(11)2-3-8-4-6-9-5-13-10-6/h2-3,5,8H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate?
methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate has a molecular weight of 183.17 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 106401759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).