diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate

C11H13NO5 — CID 45379992

IUPACdiethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[13c]([13C](=O)OCC)[13c]([13CH]=O)[15nH]1
InChIInChI=1S/C11H13NO5/c1-3-16-10(14)7-5-8(11(15)17-4-2)12-9(7)6-13/h5-6,12H,3-4H2,1-2H3/i6+1,7+1,9+1,10+1,12+1
InChIKeyPPDIXFDRJOZUAD-GSZGFETFSA-N
MW244.19 g/mol
LogP1.18
Rot. Bonds5

About diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate

diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate (PubChem CID 45379992) has the molecular formula C11H13NO5 and a molecular weight of 244.19 g/mol. Its IUPAC name is diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
PubChem CID45379992
Molecular FormulaC11H13NO5
Molecular Weight244.19 g/mol
Exact Mass244.09
IUPAC Namediethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[13c]([13C](=O)OCC)[13c]([13CH]=O)[15nH]1
InChIInChI=1S/C11H13NO5/c1-3-16-10(14)7-5-8(11(15)17-4-2)12-9(7)6-13/h5-6,12H,3-4H2,1-2H3/i6+1,7+1,9+1,10+1,12+1
InChIKeyPPDIXFDRJOZUAD-GSZGFETFSA-N
XLogP1.18
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 167583096
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
ethyl 4,7-dioxo-1H-indole-2-carboxylate
CID 15357934
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate (CID 45379992) is diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c[13c]([13C](=O)OCC)[13c]([13CH]=O)[15nH]1.
What is the InChIKey of diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate?
The InChIKey is PPDIXFDRJOZUAD-GSZGFETFSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-16-10(14)7-5-8(11(15)17-4-2)12-9(7)6-13/h5-6,12H,3-4H2,1-2H3/i6+1,7+1,9+1,10+1,12+1.
What are the key properties of diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate?
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate has a molecular weight of 244.19 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 45379992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).