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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Related Compounds

diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate
CID 25138662
7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylic acid
CID 118319727
ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 163990243
ethyl (5S)-3-butyl-8-oxo-6,7-dihydro-5H-indolizine-5-carboxylate
CID 11086602
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
CID 45118614
methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 166614796
ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
CID 175821432
6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate
CID 12041264
ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
CID 117010018
ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
CID 11626634
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466

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).