diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate

C22H32NO10P — CID 102494182

IUPACdiethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NC(=O)[C@H](P(=O)(OCC)OCC)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H32NO10P/c1-7-30-20(25)22(21(26)31-8-2)17(14-11-12-15(28-5)16(13-14)29-6)18(19(24)23-22)34(27,32-9-3)33-10-4/h11-13,17-18H,7-10H2,1-6H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyCGTBZEGZCIEVKL-QZTJIDSGSA-N
MW501.47 g/mol
LogP2.42
Rot. Bonds12

About diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate

diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 102494182) has the molecular formula C22H32NO10P and a molecular weight of 501.47 g/mol. Its IUPAC name is diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID102494182
Molecular FormulaC22H32NO10P
Molecular Weight501.47 g/mol
Exact Mass501.18
IUPAC Namediethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NC(=O)[C@H](P(=O)(OCC)OCC)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H32NO10P/c1-7-30-20(25)22(21(26)31-8-2)17(14-11-12-15(28-5)16(13-14)29-6)18(19(24)23-22)34(27,32-9-3)33-10-4/h11-13,17-18H,7-10H2,1-6H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyCGTBZEGZCIEVKL-QZTJIDSGSA-N
XLogP2.42
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 102494183
ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891319
ethyl (1S,3R,3aR,6aS)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891321
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891324
ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate
CID 13248012
trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
CID 132571858
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765387
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate (CID 102494182) is diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)NC(=O)[C@H](P(=O)(OCC)OCC)[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is CGTBZEGZCIEVKL-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H32NO10P/c1-7-30-20(25)22(21(26)31-8-2)17(14-11-12-15(28-5)16(13-14)29-6)18(19(24)23-22)34(27,32-9-3)33-10-4/h11-13,17-18H,7-10H2,1-6H3,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 501.47 g/mol, XLogP of 2.42, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).