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

C27H23NO6 — CID 9498360

IUPAC[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H23NO6/c29-24(20-11-13-23(14-12-20)34-27(32)21-9-5-2-6-10-21)18-33-26(31)22-15-25(30)28(17-22)16-19-7-3-1-4-8-19/h1-14,22H,15-18H2/t22-/m1/s1
InChIKeyAPCWBHLXCJLLHV-JOCHJYFZSA-N
MW457.48 g/mol
LogP3.68
Rot. Bonds8

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

[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 9498360) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID9498360
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H23NO6/c29-24(20-11-13-23(14-12-20)34-27(32)21-9-5-2-6-10-21)18-33-26(31)22-15-25(30)28(17-22)16-19-7-3-1-4-8-19/h1-14,22H,15-18H2/t22-/m1/s1
InChIKeyAPCWBHLXCJLLHV-JOCHJYFZSA-N
XLogP3.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-benzoyloxyphenyl)-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-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 11837820
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 1095972
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40875970
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875983
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 40875981
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 11837756

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 9498360) is [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is APCWBHLXCJLLHV-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H23NO6/c29-24(20-11-13-23(14-12-20)34-27(32)21-9-5-2-6-10-21)18-33-26(31)22-15-25(30)28(17-22)16-19-7-3-1-4-8-19/h1-14,22H,15-18H2/t22-/m1/s1.
What are the key properties of [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9498360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).