methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C12H13NO4 — CID 15119899

IUPACmethyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)C1CCc2c(C(C)=O)ccc(=O)n21
InChIInChI=1S/C12H13NO4/c1-7(14)8-3-6-11(15)13-9(8)4-5-10(13)12(16)17-2/h3,6,10H,4-5H2,1-2H3
InChIKeyUCAFTRKPFMKCSO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.71
Rot. Bonds2

About methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 15119899) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
PubChem CID15119899
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)C1CCc2c(C(C)=O)ccc(=O)n21
InChIInChI=1S/C12H13NO4/c1-7(14)8-3-6-11(15)13-9(8)4-5-10(13)12(16)17-2/h3,6,10H,4-5H2,1-2H3
InChIKeyUCAFTRKPFMKCSO-UHFFFAOYSA-N
XLogP0.71
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 15119899) is methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is COC(=O)C1CCc2c(C(C)=O)ccc(=O)n21.
What is the InChIKey of methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The InChIKey is UCAFTRKPFMKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)8-3-6-11(15)13-9(8)4-5-10(13)12(16)17-2/h3,6,10H,4-5H2,1-2H3.
What are the key properties of methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 15119899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).