ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate

C11H14N2O5 — CID 118971337

IUPACethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccon1)N(C)OC
InChIInChI=1S/C11H14N2O5/c1-4-17-11(15)9(13(2)16-3)7-10(14)8-5-6-18-12-8/h5-7H,4H2,1-3H3/b9-7+
InChIKeyLSGIIWMOYDZCCN-VQHVLOKHSA-N
MW254.24 g/mol
LogP0.80
Rot. Bonds6

About ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate

ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate (PubChem CID 118971337) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate
PubChem CID118971337
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccon1)N(C)OC
InChIInChI=1S/C11H14N2O5/c1-4-17-11(15)9(13(2)16-3)7-10(14)8-5-6-18-12-8/h5-7H,4H2,1-3H3/b9-7+
InChIKeyLSGIIWMOYDZCCN-VQHVLOKHSA-N
XLogP0.80
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate (CID 118971337) is ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate is CCOC(=O)/C(=C\C(=O)c1ccon1)N(C)OC.
What is the InChIKey of ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate?
The InChIKey is LSGIIWMOYDZCCN-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-4-17-11(15)9(13(2)16-3)7-10(14)8-5-6-18-12-8/h5-7H,4H2,1-3H3/b9-7+.
What are the key properties of ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate?
ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate has a molecular weight of 254.24 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[methoxy(methyl)amino]-4-(1,2-oxazol-3-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 118971337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).