ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate

C11H17NO4 — CID 134857053

IUPACethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)N(C)C(=O)C(C)C
InChIInChI=1S/C11H17NO4/c1-5-16-10(14)7-6-9(13)12(4)11(15)8(2)3/h6-8H,5H2,1-4H3/b7-6-
InChIKeyQWYYGFDTFXPULD-SREVYHEPSA-N
MW227.26 g/mol
LogP0.75
Rot. Bonds4

About ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate

ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate (PubChem CID 134857053) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate
PubChem CID134857053
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)N(C)C(=O)C(C)C
InChIInChI=1S/C11H17NO4/c1-5-16-10(14)7-6-9(13)12(4)11(15)8(2)3/h6-8H,5H2,1-4H3/b7-6-
InChIKeyQWYYGFDTFXPULD-SREVYHEPSA-N
XLogP0.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate (CID 134857053) is ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate is CCOC(=O)/C=C\C(=O)N(C)C(=O)C(C)C.
What is the InChIKey of ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate?
The InChIKey is QWYYGFDTFXPULD-SREVYHEPSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-16-10(14)7-6-9(13)12(4)11(15)8(2)3/h6-8H,5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate?
ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[methyl(2-methylpropanoyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 134857053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).