ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate

C11H16N2O4 — CID 80549724

IUPACethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CC(=O)NC(=O)C1C
InChIInChI=1S/C11H16N2O4/c1-3-17-10(15)5-4-6-13-7-9(14)12-11(16)8(13)2/h4-5,8H,3,6-7H2,1-2H3,(H,12,14,16)/b5-4+
InChIKeyHIRCNPXCOVKMFF-SNAWJCMRSA-N
MW240.26 g/mol
LogP-0.55
Rot. Bonds4

About ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate

ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate (PubChem CID 80549724) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate
PubChem CID80549724
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CC(=O)NC(=O)C1C
InChIInChI=1S/C11H16N2O4/c1-3-17-10(15)5-4-6-13-7-9(14)12-11(16)8(13)2/h4-5,8H,3,6-7H2,1-2H3,(H,12,14,16)/b5-4+
InChIKeyHIRCNPXCOVKMFF-SNAWJCMRSA-N
XLogP-0.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate (CID 80549724) is ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CC(=O)NC(=O)C1C.
What is the InChIKey of ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate?
The InChIKey is HIRCNPXCOVKMFF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-17-10(15)5-4-6-13-7-9(14)12-11(16)8(13)2/h4-5,8H,3,6-7H2,1-2H3,(H,12,14,16)/b5-4+.
What are the key properties of ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate?
ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate has a molecular weight of 240.26 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate is sourced from PubChem (CID 80549724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).