diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate

C13H17NO6 — CID 533619

IUPACdiethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N2C(=O)CCC21
InChIInChI=1S/C13H17NO6/c1-3-19-11(17)13(12(18)20-4-2)7-10(16)14-8(13)5-6-9(14)15/h8H,3-7H2,1-2H3
InChIKeyWOHUBOONSBSOJU-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.02
Rot. Bonds4

About diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate

diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate (PubChem CID 533619) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate
PubChem CID533619
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namediethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N2C(=O)CCC21
InChIInChI=1S/C13H17NO6/c1-3-19-11(17)13(12(18)20-4-2)7-10(16)14-8(13)5-6-9(14)15/h8H,3-7H2,1-2H3
InChIKeyWOHUBOONSBSOJU-UHFFFAOYSA-N
XLogP0.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,3-dioxohexahydro-1h-pyrrolizine-1-carboxylate
CID 276554
Pyrrolizin-1,7-dione-6-carboxylic acid, methyl(ester)
CID 558485
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
CID 13171955
2-Chloro-3,5-dioxo-pyrrolizidin-1,1-dicarboxylic acid, diethyl
CID 533806
ethyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 13535979
2-methylpentan-3-yl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53696157
hexyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53734799
3-methylpentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53815121
butyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53958940
2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 54019999

Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
The IUPAC name of diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate (CID 533619) is diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)N2C(=O)CCC21.
What is the InChIKey of diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
The InChIKey is WOHUBOONSBSOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-19-11(17)13(12(18)20-4-2)7-10(16)14-8(13)5-6-9(14)15/h8H,3-7H2,1-2H3.
What are the key properties of diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate has a molecular weight of 283.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate is sourced from PubChem (CID 533619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).