2-carbamoylprop-2-enyl 3-oxobutanoate

C8H11NO4 — CID 141125597

IUPAC2-carbamoylprop-2-enyl 3-oxobutanoate
SMILESC=C(COC(=O)CC(C)=O)C(N)=O
InChIInChI=1S/C8H11NO4/c1-5(8(9)12)4-13-7(11)3-6(2)10/h1,3-4H2,2H3,(H2,9,12)
InChIKeyDHIKRLLUDGTQGC-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.45
Rot. Bonds5

About 2-carbamoylprop-2-enyl 3-oxobutanoate

2-carbamoylprop-2-enyl 3-oxobutanoate (PubChem CID 141125597) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-carbamoylprop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name2-carbamoylprop-2-enyl 3-oxobutanoate
PubChem CID141125597
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-carbamoylprop-2-enyl 3-oxobutanoate
SMILESC=C(COC(=O)CC(C)=O)C(N)=O
InChIInChI=1S/C8H11NO4/c1-5(8(9)12)4-13-7(11)3-6(2)10/h1,3-4H2,2H3,(H2,9,12)
InChIKeyDHIKRLLUDGTQGC-UHFFFAOYSA-N
XLogP-0.45
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.45
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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Related Compounds

3-carbamoylbut-3-enyl 3-oxobutanoate
CID 141460171
2,3-dioxopent-4-enyl 3-oxobutanoate
CID 54042032
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
Tris(ethylacetoacetato)aluminium
CID 6333145
cobalt;ethyl 3-oxobutanoate
CID 87182205
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
silver ethyl 3-oxobutanoate
CID 158624543
2-(aminomethyl)prop-2-enamide
CID 19089601
1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate
CID 15370869
methane;methoxymethyl 3-oxobutanoate
CID 158766940

Frequently Asked Questions

What is the IUPAC name of 2-carbamoylprop-2-enyl 3-oxobutanoate?
The IUPAC name of 2-carbamoylprop-2-enyl 3-oxobutanoate (CID 141125597) is 2-carbamoylprop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 2-carbamoylprop-2-enyl 3-oxobutanoate?
The canonical SMILES for 2-carbamoylprop-2-enyl 3-oxobutanoate is C=C(COC(=O)CC(C)=O)C(N)=O.
What is the InChIKey of 2-carbamoylprop-2-enyl 3-oxobutanoate?
The InChIKey is DHIKRLLUDGTQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5(8(9)12)4-13-7(11)3-6(2)10/h1,3-4H2,2H3,(H2,9,12).
What are the key properties of 2-carbamoylprop-2-enyl 3-oxobutanoate?
2-carbamoylprop-2-enyl 3-oxobutanoate has a molecular weight of 185.18 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylprop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 141125597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).