diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate

C24H25NO6 — CID 162905315

IUPACdiethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](C(=O)c2ccccc2)CC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C24H25NO6/c1-4-30-22(28)24(23(29)31-5-2)19(21(27)17-9-7-6-8-10-17)15-20(26)25(24)18-13-11-16(3)12-14-18/h6-14,19H,4-5,15H2,1-3H3/t19-/m1/s1
InChIKeyHWTSSYYMMVARTE-LJQANCHMSA-N
MW423.47 g/mol
LogP3.10
Rot. Bonds7

About diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate

diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 162905315) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID162905315
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namediethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](C(=O)c2ccccc2)CC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C24H25NO6/c1-4-30-22(28)24(23(29)31-5-2)19(21(27)17-9-7-6-8-10-17)15-20(26)25(24)18-13-11-16(3)12-14-18/h6-14,19H,4-5,15H2,1-3H3/t19-/m1/s1
InChIKeyHWTSSYYMMVARTE-LJQANCHMSA-N
XLogP3.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate (CID 162905315) is diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](C(=O)c2ccccc2)CC(=O)N1c1ccc(C)cc1.
What is the InChIKey of diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is HWTSSYYMMVARTE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-30-22(28)24(23(29)31-5-2)19(21(27)17-9-7-6-8-10-17)15-20(26)25(24)18-13-11-16(3)12-14-18/h6-14,19H,4-5,15H2,1-3H3/t19-/m1/s1.
What are the key properties of diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 162905315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).