ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate

C11H15NO4 — CID 13179720

IUPACethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
SMILESCCOC(=O)C1C(=O)CCN2C(=O)CCC12
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)10-7-3-4-9(14)12(7)6-5-8(10)13/h7,10H,2-6H2,1H3
InChIKeyUFULFTXNIKXEGJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.13
Rot. Bonds2

About ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate

ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate (PubChem CID 13179720) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
PubChem CID13179720
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
SMILESCCOC(=O)C1C(=O)CCN2C(=O)CCC12
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)10-7-3-4-9(14)12(7)6-5-8(10)13/h7,10H,2-6H2,1H3
InChIKeyUFULFTXNIKXEGJ-UHFFFAOYSA-N
XLogP0.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.13
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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Related Compounds

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CID 15618374
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
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ethyl 2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate
CID 85299400
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
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ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
CID 25418924
ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate
CID 147759481
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
CID 102174312
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
CID 154637444
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate?
The IUPAC name of ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate (CID 13179720) is ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate.
What is the SMILES notation for ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate?
The canonical SMILES for ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate is CCOC(=O)C1C(=O)CCN2C(=O)CCC12.
What is the InChIKey of ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate?
The InChIKey is UFULFTXNIKXEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11(15)10-7-3-4-9(14)12(7)6-5-8(10)13/h7,10H,2-6H2,1H3.
What are the key properties of ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate?
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate is sourced from PubChem (CID 13179720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).