diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate

C13H19NO6 — CID 134093822

IUPACdiethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C(C)C)C1C(=O)OCC
InChIInChI=1S/C13H19NO6/c1-5-19-12(17)8-9(13(18)20-6-2)14(7(3)4)11(16)10(8)15/h7,9,15H,5-6H2,1-4H3
InChIKeyGTAMYGPAOITUFD-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.54
Rot. Bonds5

About diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate

diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate (PubChem CID 134093822) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate
PubChem CID134093822
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namediethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C(C)C)C1C(=O)OCC
InChIInChI=1S/C13H19NO6/c1-5-19-12(17)8-9(13(18)20-6-2)14(7(3)4)11(16)10(8)15/h7,9,15H,5-6H2,1-4H3
InChIKeyGTAMYGPAOITUFD-UHFFFAOYSA-N
XLogP0.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
ethyl 2-hydroxy-3-oxo-5,6,7,8-tetrahydropyrrolizine-1-carboxylate
CID 90336585
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
ethyl 2-(4-chlorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102130026
ethyl 4-(3,4-dimethylanilino)-2-ethyl-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylate
CID 102190363
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
CID 108694483
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate
CID 142171281
diethyl 4-(1-hydroxy-2-methyl-2-pyridinyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57262096

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate (CID 134093822) is diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(O)C(=O)N(C(C)C)C1C(=O)OCC.
What is the InChIKey of diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is GTAMYGPAOITUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-5-19-12(17)8-9(13(18)20-6-2)14(7(3)4)11(16)10(8)15/h7,9,15H,5-6H2,1-4H3.
What are the key properties of diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate?
diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 134093822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).