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

C20H27N2O10P — CID 102494183

IUPACdiethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NC(=O)[C@H](P(=O)(OCC)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N2O10P/c1-5-29-18(24)20(19(25)30-6-2)15(13-9-11-14(12-10-13)22(26)27)16(17(23)21-20)33(28,31-7-3)32-8-4/h9-12,15-16H,5-8H2,1-4H3,(H,21,23)/t15-,16-/m1/s1
InChIKeyWFSMYZQITUAVRS-HZPDHXFCSA-N
MW486.41 g/mol
LogP2.31
Rot. Bonds11

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

diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 102494183) has the molecular formula C20H27N2O10P and a molecular weight of 486.41 g/mol. Its IUPAC name is diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID102494183
Molecular FormulaC20H27N2O10P
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Namediethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NC(=O)[C@H](P(=O)(OCC)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N2O10P/c1-5-29-18(24)20(19(25)30-6-2)15(13-9-11-14(12-10-13)22(26)27)16(17(23)21-20)33(28,31-7-3)32-8-4/h9-12,15-16H,5-8H2,1-4H3,(H,21,23)/t15-,16-/m1/s1
InChIKeyWFSMYZQITUAVRS-HZPDHXFCSA-N
XLogP2.31
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3S,4R)-4-diethoxyphosphoryl-3-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 102494182
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
CID 102133820
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
CID 101207472
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 132511075
ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54587559
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate (CID 102494183) is diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)NC(=O)[C@H](P(=O)(OCC)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is WFSMYZQITUAVRS-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H27N2O10P/c1-5-29-18(24)20(19(25)30-6-2)15(13-9-11-14(12-10-13)22(26)27)16(17(23)21-20)33(28,31-7-3)32-8-4/h9-12,15-16H,5-8H2,1-4H3,(H,21,23)/t15-,16-/m1/s1.
What are the key properties of diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl (3S,4R)-4-diethoxyphosphoryl-3-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 486.41 g/mol, XLogP of 2.31, 11 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-(4-nitrophenyl)-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102494183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).