3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate

C13H15NO6 — CID 118122220

IUPAC3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCc2c(C(=O)OC)c(O)cc(=O)n21
InChIInChI=1S/C13H15NO6/c1-3-20-12(17)8-5-4-7-11(13(18)19-2)9(15)6-10(16)14(7)8/h6,8,15H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyFOAKEOPDNAGJFH-QMMMGPOBSA-N
MW281.26 g/mol
LogP0.39
Rot. Bonds3

About 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate

3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate (PubChem CID 118122220) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate
PubChem CID118122220
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCc2c(C(=O)OC)c(O)cc(=O)n21
InChIInChI=1S/C13H15NO6/c1-3-20-12(17)8-5-4-7-11(13(18)19-2)9(15)6-10(16)14(7)8/h6,8,15H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyFOAKEOPDNAGJFH-QMMMGPOBSA-N
XLogP0.39
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate?
The IUPAC name of 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate (CID 118122220) is 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate?
The canonical SMILES for 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate is CCOC(=O)[C@@H]1CCc2c(C(=O)OC)c(O)cc(=O)n21.
What is the InChIKey of 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate?
The InChIKey is FOAKEOPDNAGJFH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-20-12(17)8-5-4-7-11(13(18)19-2)9(15)6-10(16)14(7)8/h6,8,15H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate?
3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate has a molecular weight of 281.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate is sourced from PubChem (CID 118122220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).