ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate

C15H16N2O5 — CID 117489508

IUPACethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1N1CC(=O)N(C)C(=O)C1
InChIInChI=1S/C15H16N2O5/c1-3-22-15(21)14(20)10-6-4-5-7-11(10)17-8-12(18)16(2)13(19)9-17/h4-7H,3,8-9H2,1-2H3
InChIKeyLLAITZIBNJWWEX-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.24
Rot. Bonds4

About ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate

ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate (PubChem CID 117489508) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
PubChem CID117489508
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1N1CC(=O)N(C)C(=O)C1
InChIInChI=1S/C15H16N2O5/c1-3-22-15(21)14(20)10-6-4-5-7-11(10)17-8-12(18)16(2)13(19)9-17/h4-7H,3,8-9H2,1-2H3
InChIKeyLLAITZIBNJWWEX-UHFFFAOYSA-N
XLogP0.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412522
4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117490624
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117489623
2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117489614
2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117442215
ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate
CID 117416816
ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate
CID 117108890
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate (CID 117489508) is ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccccc1N1CC(=O)N(C)C(=O)C1.
What is the InChIKey of ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate?
The InChIKey is LLAITZIBNJWWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-3-22-15(21)14(20)10-6-4-5-7-11(10)17-8-12(18)16(2)13(19)9-17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate?
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate has a molecular weight of 304.30 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117489508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).