1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate

C10H15NO4 — CID 22026601

IUPAC1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)NC(C)OC(=O)CC(C)=O
InChIInChI=1S/C10H15NO4/c1-6(2)10(14)11-8(4)15-9(13)5-7(3)12/h8H,1,5H2,2-4H3,(H,11,14)
InChIKeyDWEYRTTWUDZBJR-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.55
Rot. Bonds5

About 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate

1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate (PubChem CID 22026601) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate
PubChem CID22026601
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)NC(C)OC(=O)CC(C)=O
InChIInChI=1S/C10H15NO4/c1-6(2)10(14)11-8(4)15-9(13)5-7(3)12/h8H,1,5H2,2-4H3,(H,11,14)
InChIKeyDWEYRTTWUDZBJR-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate?
The IUPAC name of 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate (CID 22026601) is 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate?
The canonical SMILES for 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate is C=C(C)C(=O)NC(C)OC(=O)CC(C)=O.
What is the InChIKey of 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate?
The InChIKey is DWEYRTTWUDZBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6(2)10(14)11-8(4)15-9(13)5-7(3)12/h8H,1,5H2,2-4H3,(H,11,14).
What are the key properties of 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate?
1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate has a molecular weight of 213.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoylamino)ethyl 3-oxobutanoate is sourced from PubChem (CID 22026601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).