ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate

C20H19NO6 — CID 7079517

IUPACethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,16-17,22H,3H2,1-2H3/t16-,17-/m0/s1
InChIKeyJTYYNJPIMGOWHT-IRXDYDNUSA-N
MW369.37 g/mol
LogP2.24
Rot. Bonds5

About ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate

ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 7079517) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID7079517
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,16-17,22H,3H2,1-2H3/t16-,17-/m0/s1
InChIKeyJTYYNJPIMGOWHT-IRXDYDNUSA-N
XLogP2.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 91896469
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17190639
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506611
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 58045339
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate (CID 7079517) is ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is JTYYNJPIMGOWHT-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,16-17,22H,3H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate?
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 7079517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).