dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

C17H19NO6 — CID 11759398

IUPACdimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H19NO6/c1-4-24-14-12(16(20)22-2)13(17(21)23-3)18(15(14)19)10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3
InChIKeyNJLAIFKBZWPCKS-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.03
Rot. Bonds6

About dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 11759398) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID11759398
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namedimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H19NO6/c1-4-24-14-12(16(20)22-2)13(17(21)23-3)18(15(14)19)10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3
InChIKeyNJLAIFKBZWPCKS-UHFFFAOYSA-N
XLogP1.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl 4-[(4S)-3-benzyl-4-methyl-2,5-dioxoimidazolidin-1-yl]benzoate
CID 156703245
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
CID 166447882
methyl (1S,2S,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747894
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747896
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
(1R)-2-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92730762
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 11759398) is dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC1=C(C(=O)OC)C(C(=O)OC)N(Cc2ccccc2)C1=O.
What is the InChIKey of dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is NJLAIFKBZWPCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-24-14-12(16(20)22-2)13(17(21)23-3)18(15(14)19)10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 11759398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).