methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate

C10H15N3O3 — CID 106401657

IUPACmethyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1noc(C)n1
InChIInChI=1S/C10H15N3O3/c1-7(10(14)15-3)4-5-11-6-9-12-8(2)16-13-9/h4,11H,5-6H2,1-3H3
InChIKeyPGRFLNFDERNYEO-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.59
Rot. Bonds5

About methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate

methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate (PubChem CID 106401657) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
PubChem CID106401657
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1noc(C)n1
InChIInChI=1S/C10H15N3O3/c1-7(10(14)15-3)4-5-11-6-9-12-8(2)16-13-9/h4,11H,5-6H2,1-3H3
InChIKeyPGRFLNFDERNYEO-UHFFFAOYSA-N
XLogP0.59
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.59
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 (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 80547250
2-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
Methyl 2-ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241427
Ethyl 2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103241484
Methyl 2-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241489
Methyl 2-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 103728205
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106398016
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
2-Ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401634
methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
CID 106401636
Ethyl 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoate
CID 106401702

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate (CID 106401657) is methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate is COC(=O)C(C)=CCNCc1noc(C)n1.
What is the InChIKey of methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The InChIKey is PGRFLNFDERNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(10(14)15-3)4-5-11-6-9-12-8(2)16-13-9/h4,11H,5-6H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate has a molecular weight of 225.25 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106401657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).