diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate

C19H31NO5 — CID 54363972

IUPACdiethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate
SMILESCCCCC1CCC2C(C(=O)OCC)C(=O)C(C(=O)OCC)C(C)N12
InChIInChI=1S/C19H31NO5/c1-5-8-9-13-10-11-14-16(19(23)25-7-3)17(21)15(12(4)20(13)14)18(22)24-6-2/h12-16H,5-11H2,1-4H3
InChIKeyUOLUEVFOLCKWQJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.34
Rot. Bonds7

About diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate

diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate (PubChem CID 54363972) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate
PubChem CID54363972
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Namediethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate
SMILESCCCCC1CCC2C(C(=O)OCC)C(=O)C(C(=O)OCC)C(C)N12
InChIInChI=1S/C19H31NO5/c1-5-8-9-13-10-11-14-16(19(23)25-7-3)17(21)15(12(4)20(13)14)18(22)24-6-2/h12-16H,5-11H2,1-4H3
InChIKeyUOLUEVFOLCKWQJ-UHFFFAOYSA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.34
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 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate?
The IUPAC name of diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate (CID 54363972) is diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate.
What is the SMILES notation for diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate?
The canonical SMILES for diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate is CCCCC1CCC2C(C(=O)OCC)C(=O)C(C(=O)OCC)C(C)N12.
What is the InChIKey of diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate?
The InChIKey is UOLUEVFOLCKWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-5-8-9-13-10-11-14-16(19(23)25-7-3)17(21)15(12(4)20(13)14)18(22)24-6-2/h12-16H,5-11H2,1-4H3.
What are the key properties of diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate?
diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate has a molecular weight of 353.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-butyl-5-methyl-7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6,8-dicarboxylate is sourced from PubChem (CID 54363972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).