ethyl 3-carbamoyl-4-oxopent-2-enoate

C8H11NO4 — CID 76529992

IUPACethyl 3-carbamoyl-4-oxopent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)C(N)=O
InChIInChI=1S/C8H11NO4/c1-3-13-7(11)4-6(5(2)10)8(9)12/h4H,3H2,1-2H3,(H2,9,12)
InChIKeyRBSPMIQCMGHSNU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.45
Rot. Bonds4

About ethyl 3-carbamoyl-4-oxopent-2-enoate

ethyl 3-carbamoyl-4-oxopent-2-enoate (PubChem CID 76529992) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 3-carbamoyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-4-oxopent-2-enoate
PubChem CID76529992
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl 3-carbamoyl-4-oxopent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)C(N)=O
InChIInChI=1S/C8H11NO4/c1-3-13-7(11)4-6(5(2)10)8(9)12/h4H,3H2,1-2H3,(H2,9,12)
InChIKeyRBSPMIQCMGHSNU-UHFFFAOYSA-N
XLogP-0.45
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3-hydroxybut-2-enoate
CID 54692957
4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate
CID 72580897
ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
CID 69244672
1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate
CID 72580896
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate
CID 13463404
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-4-oxopent-2-enoate?
The IUPAC name of ethyl 3-carbamoyl-4-oxopent-2-enoate (CID 76529992) is ethyl 3-carbamoyl-4-oxopent-2-enoate.
What is the SMILES notation for ethyl 3-carbamoyl-4-oxopent-2-enoate?
The canonical SMILES for ethyl 3-carbamoyl-4-oxopent-2-enoate is CCOC(=O)C=C(C(C)=O)C(N)=O.
What is the InChIKey of ethyl 3-carbamoyl-4-oxopent-2-enoate?
The InChIKey is RBSPMIQCMGHSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-13-7(11)4-6(5(2)10)8(9)12/h4H,3H2,1-2H3,(H2,9,12).
What are the key properties of ethyl 3-carbamoyl-4-oxopent-2-enoate?
ethyl 3-carbamoyl-4-oxopent-2-enoate has a molecular weight of 185.18 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-4-oxopent-2-enoate is sourced from PubChem (CID 76529992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).