methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate

C22H21NO5 — CID 123173786

IUPACmethyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)C(=O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,18-19H,12-13H2,1-2H3
InChIKeyBHYUUIMMSULHFF-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.37
Rot. Bonds6

About methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate

methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate (PubChem CID 123173786) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
PubChem CID123173786
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)C(=O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,18-19H,12-13H2,1-2H3
InChIKeyBHYUUIMMSULHFF-UHFFFAOYSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate 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

4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 91447840
4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 91070369
methyl 4-[3-(furan-2-carbonyl)-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 123401369
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 123998211
4-(1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 91896717
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
CID 4730210
methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40971822
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7956880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate (CID 123173786) is methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)C(=O)C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate?
The InChIKey is BHYUUIMMSULHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,18-19H,12-13H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate?
methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate has a molecular weight of 379.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 123173786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).