diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate

C11H17NO5 — CID 19876322

IUPACdiethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(=O)N1
InChIInChI=1S/C11H17NO5/c1-4-16-9(14)11(10(15)17-5-2)6-7(3)8(13)12-11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyUMQAIXDAGPMTHY-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.01
Rot. Bonds4

About diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate

diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 19876322) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID19876322
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namediethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(=O)N1
InChIInChI=1S/C11H17NO5/c1-4-16-9(14)11(10(15)17-5-2)6-7(3)8(13)12-11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyUMQAIXDAGPMTHY-UHFFFAOYSA-N
XLogP0.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate (CID 19876322) is diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)C(=O)N1.
What is the InChIKey of diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is UMQAIXDAGPMTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-16-9(14)11(10(15)17-5-2)6-7(3)8(13)12-11/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 243.26 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 19876322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).