ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate

C12H17NO4 — CID 121001319

IUPACethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C(=C/CN1CCCC1=O)C(C)=O
InChIInChI=1S/C12H17NO4/c1-3-17-12(16)10(9(2)14)6-8-13-7-4-5-11(13)15/h6H,3-5,7-8H2,1-2H3/b10-6+
InChIKeyYIBLHWFVSKHSEF-UXBLZVDNSA-N
MW239.27 g/mol
LogP0.69
Rot. Bonds5

About ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate

ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate (PubChem CID 121001319) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
PubChem CID121001319
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C(=C/CN1CCCC1=O)C(C)=O
InChIInChI=1S/C12H17NO4/c1-3-17-12(16)10(9(2)14)6-8-13-7-4-5-11(13)15/h6H,3-5,7-8H2,1-2H3/b10-6+
InChIKeyYIBLHWFVSKHSEF-UXBLZVDNSA-N
XLogP0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.69
H-Bond Donors ≤ 50
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'}

Analyze ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
CID 77074806
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
CID 130327972
ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate
CID 85176926
ethyl 2-acetylhept-2-enoate
CID 72741409
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 2-[methyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]acetate
CID 21311677
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-(3-aminoprop-2-enyl)pyrrolidin-2-one
CID 67120003
1-[(E)-3-aminoprop-2-enyl]pyrrolidin-2-one
CID 87276105
1-ethylpyrrolidin-2-one;sulfuric acid
CID 174895849

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate (CID 121001319) is ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate is CCOC(=O)/C(=C/CN1CCCC1=O)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
The InChIKey is YIBLHWFVSKHSEF-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-12(16)10(9(2)14)6-8-13-7-4-5-11(13)15/h6H,3-5,7-8H2,1-2H3/b10-6+.
What are the key properties of ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate?
ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 121001319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).