[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C27H25NO7S — CID 40875970

IUPAC[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1
InChIInChI=1S/C27H25NO7S/c1-19-7-13-24(14-8-19)36(32,33)35-23-11-9-21(10-12-23)25(29)18-34-27(31)22-15-26(30)28(17-22)16-20-5-3-2-4-6-20/h2-14,22H,15-18H2,1H3/t22-/m1/s1
InChIKeyVDNACACBUFLZAL-JOCHJYFZSA-N
MW507.56 g/mol
LogP3.54
Rot. Bonds9

About [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 40875970) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID40875970
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1
InChIInChI=1S/C27H25NO7S/c1-19-7-13-24(14-8-19)36(32,33)35-23-11-9-21(10-12-23)25(29)18-34-27(31)22-15-26(30)28(17-22)16-20-5-3-2-4-6-20/h2-14,22H,15-18H2,1H3/t22-/m1/s1
InChIKeyVDNACACBUFLZAL-JOCHJYFZSA-N
XLogP3.54
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate 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

[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 11837820
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8765157
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
(4-methoxyphenyl)methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 24818198
[2-oxo-2-(4-sulfamoylanilino)ethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2468863
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137111
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 40875970) is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VDNACACBUFLZAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-19-7-13-24(14-8-19)36(32,33)35-23-11-9-21(10-12-23)25(29)18-34-27(31)22-15-26(30)28(17-22)16-20-5-3-2-4-6-20/h2-14,22H,15-18H2,1H3/t22-/m1/s1.
What are the key properties of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 507.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40875970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).