ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate

C10H15NO4 — CID 58519215

IUPACethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate
SMILESC=C(C)C(=O)NC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-5-15-10(14)8(7(4)12)11-9(13)6(2)3/h8H,2,5H2,1,3-4H3,(H,11,13)
InChIKeyMLVVHEPKXQMIBN-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.20
Rot. Bonds5

About ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate

ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate (PubChem CID 58519215) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate
PubChem CID58519215
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate
SMILESC=C(C)C(=O)NC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-5-15-10(14)8(7(4)12)11-9(13)6(2)3/h8H,2,5H2,1,3-4H3,(H,11,13)
InChIKeyMLVVHEPKXQMIBN-UHFFFAOYSA-N
XLogP0.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate (CID 58519215) is ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate is C=C(C)C(=O)NC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate?
The InChIKey is MLVVHEPKXQMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5-15-10(14)8(7(4)12)11-9(13)6(2)3/h8H,2,5H2,1,3-4H3,(H,11,13).
What are the key properties of ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate?
ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate has a molecular weight of 213.23 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate is sourced from PubChem (CID 58519215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).