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

C9H13NO4 — CID 89051458

IUPAC1-(prop-2-enoylamino)ethyl 3-oxobutanoate
SMILESC=CC(=O)NC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H13NO4/c1-4-8(12)10-7(3)14-9(13)5-6(2)11/h4,7H,1,5H2,2-3H3,(H,10,12)
InChIKeyQJNPXUOCZGWJOF-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.16
Rot. Bonds5

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

1-(prop-2-enoylamino)ethyl 3-oxobutanoate (PubChem CID 89051458) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-(prop-2-enoylamino)ethyl 3-oxobutanoate
PubChem CID89051458
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(prop-2-enoylamino)ethyl 3-oxobutanoate
SMILESC=CC(=O)NC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H13NO4/c1-4-8(12)10-7(3)14-9(13)5-6(2)11/h4,7H,1,5H2,2-3H3,(H,10,12)
InChIKeyQJNPXUOCZGWJOF-UHFFFAOYSA-N
XLogP0.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.16
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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Related Compounds

2-(Acryloylamino)ethyl 3-oxobutanoate
CID 22183013
(Prop-2-enoylamino)methyl 3-oxobutanoate
CID 20441769
1-(2-Methylprop-2-enoylamino)ethyl 3-oxobutanoate
CID 22026601
2-[2-(Acryloylamino)ethoxy]ethyl 3-oxobutanoate
CID 22723846
2-(Prop-2-enoylamino)ethyl 3-oxopentanoate
CID 54548249
4-(Prop-2-enoylamino)butyl 3-oxopentanoate
CID 57058394
[3-Oxo-1-(prop-2-enoylamino)pentyl] acetate
CID 87556945
2-(Prop-2-enylcarbamoyl)prop-2-enyl 3-oxobutanoate
CID 117775970
2-(Prop-2-enoylamino)ethyl 3-oxobutanoate
CID 157581001
1-(Prop-2-enoylamino)butyl 3-oxopentanoate
CID 174993038

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoylamino)ethyl 3-oxobutanoate?
The IUPAC name of 1-(prop-2-enoylamino)ethyl 3-oxobutanoate (CID 89051458) is 1-(prop-2-enoylamino)ethyl 3-oxobutanoate.
What is the SMILES notation for 1-(prop-2-enoylamino)ethyl 3-oxobutanoate?
The canonical SMILES for 1-(prop-2-enoylamino)ethyl 3-oxobutanoate is C=CC(=O)NC(C)OC(=O)CC(C)=O.
What is the InChIKey of 1-(prop-2-enoylamino)ethyl 3-oxobutanoate?
The InChIKey is QJNPXUOCZGWJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-8(12)10-7(3)14-9(13)5-6(2)11/h4,7H,1,5H2,2-3H3,(H,10,12).
What are the key properties of 1-(prop-2-enoylamino)ethyl 3-oxobutanoate?
1-(prop-2-enoylamino)ethyl 3-oxobutanoate has a molecular weight of 199.21 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)ethyl 3-oxobutanoate is sourced from PubChem (CID 89051458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).