ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate

C9H11NO6 — CID 102129146

IUPACethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(O)C(=O)NC(=O)C1C(C)=O
InChIInChI=1S/C9H11NO6/c1-3-16-8(14)9(15)5(4(2)11)6(12)10-7(9)13/h5,15H,3H2,1-2H3,(H,10,12,13)
InChIKeyIZNRCSVBCMEBBD-UHFFFAOYSA-N
MW229.19 g/mol
LogP-1.86
Rot. Bonds3

About ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate

ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 102129146) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID102129146
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Nameethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(O)C(=O)NC(=O)C1C(C)=O
InChIInChI=1S/C9H11NO6/c1-3-16-8(14)9(15)5(4(2)11)6(12)10-7(9)13/h5,15H,3H2,1-2H3,(H,10,12,13)
InChIKeyIZNRCSVBCMEBBD-UHFFFAOYSA-N
XLogP-1.86
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
ethyl (3R)-3-hydrazinyl-2,5-dioxopyrrolidine-3-carboxylate
CID 102519853
ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate
CID 23496771
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
CID 132510841
ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 131857680
ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate
CID 102323092
ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
CID 86699673
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate
CID 121224625
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate (CID 102129146) is ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1(O)C(=O)NC(=O)C1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is IZNRCSVBCMEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6/c1-3-16-8(14)9(15)5(4(2)11)6(12)10-7(9)13/h5,15H,3H2,1-2H3,(H,10,12,13).
What are the key properties of ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate?
ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 229.19 g/mol, XLogP of -1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-hydroxy-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 102129146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).