diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate

C14H15NO6 — CID 175429951

IUPACdiethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=C2C=C[C@H](C(=O)OCC)N2C1=O
InChIInChI=1S/C14H15NO6/c1-3-20-13(18)9-6-5-8-7-10(16)11(12(17)15(8)9)14(19)21-4-2/h5-7,9,11H,3-4H2,1-2H3/t9-,11?/m1/s1
InChIKeyYSMKERKUHOTQHA-BFHBGLAWSA-N
MW293.28 g/mol
LogP-0.04
Rot. Bonds4

About diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate

diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate (PubChem CID 175429951) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
PubChem CID175429951
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namediethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=C2C=C[C@H](C(=O)OCC)N2C1=O
InChIInChI=1S/C14H15NO6/c1-3-20-13(18)9-6-5-8-7-10(16)11(12(17)15(8)9)14(19)21-4-2/h5-7,9,11H,3-4H2,1-2H3/t9-,11?/m1/s1
InChIKeyYSMKERKUHOTQHA-BFHBGLAWSA-N
XLogP-0.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
The IUPAC name of diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate (CID 175429951) is diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate.
What is the SMILES notation for diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
The canonical SMILES for diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate is CCOC(=O)C1C(=O)C=C2C=C[C@H](C(=O)OCC)N2C1=O.
What is the InChIKey of diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
The InChIKey is YSMKERKUHOTQHA-BFHBGLAWSA-N. The full InChI is InChI=1S/C14H15NO6/c1-3-20-13(18)9-6-5-8-7-10(16)11(12(17)15(8)9)14(19)21-4-2/h5-7,9,11H,3-4H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate?
diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate has a molecular weight of 293.28 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-5,7-dioxo-3H-indolizine-3,6-dicarboxylate is sourced from PubChem (CID 175429951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).