diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

C17H19NO6 — CID 54728159

IUPACdiethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H19NO6/c1-3-23-16(21)12-13(17(22)24-4-2)18(15(20)14(12)19)10-11-8-6-5-7-9-11/h5-9,13,19H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyBUTRRPGKTFOUBB-ZDUSSCGKSA-N
MW333.34 g/mol
LogP1.34
Rot. Bonds6

About diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 54728159) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID54728159
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namediethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H19NO6/c1-3-23-16(21)12-13(17(22)24-4-2)18(15(20)14(12)19)10-11-8-6-5-7-9-11/h5-9,13,19H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyBUTRRPGKTFOUBB-ZDUSSCGKSA-N
XLogP1.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
ethyl (3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetate
CID 664969
ethyl [3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetate
CID 665123
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54732347
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737681
Ethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54737687
1,1-Dimethylethyl 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-1H-pyrrole-3-carboxylate
CID 54691691
Ethyl 1-benzyl-5-hydroxy-2-oxo-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 59575769
Ethyl 1-benzyl-5-hydroxy-6-oxo-1,2,3,6-tetrahydro-4-pyridinecarboxylate
CID 54687600
4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-4-methyl-5-oxopyrrole-2,3,4-tricarboxylate
CID 154715911

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 54728159) is diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is BUTRRPGKTFOUBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO6/c1-3-23-16(21)12-13(17(22)24-4-2)18(15(20)14(12)19)10-11-8-6-5-7-9-11/h5-9,13,19H,3-4,10H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 54728159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).