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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134230679
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 134349322
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944553
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate
CID 71698005
ethyl (2S,4R)-4-benzoyl-2-hydroxy-2-phenyl-1,7-diazabicyclo[4.1.0]hept-5-ene-5-carboxylate
CID 124923893

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).