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

C10H13NO4 — CID 162681171

IUPACmethyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)C1CCC2CC(=O)CC(=O)N21
InChIInChI=1S/C10H13NO4/c1-15-10(14)8-3-2-6-4-7(12)5-9(13)11(6)8/h6,8H,2-5H2,1H3
InChIKeyBRNWDHCJLURMTQ-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.12
Rot. Bonds1

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

methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162681171) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162681171
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)C1CCC2CC(=O)CC(=O)N21
InChIInChI=1S/C10H13NO4/c1-15-10(14)8-3-2-6-4-7(12)5-9(13)11(6)8/h6,8H,2-5H2,1H3
InChIKeyBRNWDHCJLURMTQ-UHFFFAOYSA-N
XLogP-0.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.12
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 methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162681171) is methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is COC(=O)C1CCC2CC(=O)CC(=O)N21.
What is the InChIKey of methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is BRNWDHCJLURMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-10(14)8-3-2-6-4-7(12)5-9(13)11(6)8/h6,8H,2-5H2,1H3.
What are the key properties of methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162681171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).