ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate

C17H21NO5 — CID 54706219

IUPACethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C(C)C)C1(OC)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-5-23-16(21)13-14(19)15(20)18(11(2)3)17(13,22-4)12-9-7-6-8-10-12/h6-11,19H,5H2,1-4H3
InChIKeyQJJFVPDKUGEZHC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.11
Rot. Bonds5

About ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate

ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 54706219) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID54706219
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C(C)C)C1(OC)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-5-23-16(21)13-14(19)15(20)18(11(2)3)17(13,22-4)12-9-7-6-8-10-12/h6-11,19H,5H2,1-4H3
InChIKeyQJJFVPDKUGEZHC-UHFFFAOYSA-N
XLogP2.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 3240575
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
Methyl 4-(3-acetyl-4-hydroxy-5-oxo-1-phenethyl-2,5-dihydro-1H-pyrrol-2-yl)benzoate
CID 73335991
tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxy-amino]methyl]benzoate
CID 54698233
methyl 1-benzyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54736168
Methyl 2-(2-fluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
CID 162415456
Methyl 4-(3-acetyl-1-(3-fluorophenethyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate
CID 73335796
methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
CID 168869832
Benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 12000454
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037
Dimethyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
CID 101859308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate (CID 54706219) is ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(C(C)C)C1(OC)c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is QJJFVPDKUGEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-23-16(21)13-14(19)15(20)18(11(2)3)17(13,22-4)12-9-7-6-8-10-12/h6-11,19H,5H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate?
ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-methoxy-5-oxo-2-phenyl-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 54706219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).