ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C12H17NO4 — CID 162684242

IUPACethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1C(C)CC2CC(=O)CC(=O)N21
InChIInChI=1S/C12H17NO4/c1-3-17-12(16)11-7(2)4-8-5-9(14)6-10(15)13(8)11/h7-8,11H,3-6H2,1-2H3
InChIKeyVKGDXLLJVJQXAP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.52
Rot. Bonds2

About ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684242) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684242
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1C(C)CC2CC(=O)CC(=O)N21
InChIInChI=1S/C12H17NO4/c1-3-17-12(16)11-7(2)4-8-5-9(14)6-10(15)13(8)11/h7-8,11H,3-6H2,1-2H3
InChIKeyVKGDXLLJVJQXAP-UHFFFAOYSA-N
XLogP0.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684242) is ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CCOC(=O)C1C(C)CC2CC(=O)CC(=O)N21.
What is the InChIKey of ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is VKGDXLLJVJQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-12(16)11-7(2)4-8-5-9(14)6-10(15)13(8)11/h7-8,11H,3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).