methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C21H21N3O5 — CID 113189225

IUPACmethyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O
InChIInChI=1S/C21H21N3O5/c1-13(25)22-15-7-9-16(10-8-15)23-20(27)14-11-19(26)24(12-14)18-6-4-3-5-17(18)21(28)29-2/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyLIQCFTGICIVIND-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189225) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189225
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O
InChIInChI=1S/C21H21N3O5/c1-13(25)22-15-7-9-16(10-8-15)23-20(27)14-11-19(26)24(12-14)18-6-4-3-5-17(18)21(28)29-2/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyLIQCFTGICIVIND-UHFFFAOYSA-N
XLogP2.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189228
methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189200
methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189187
methyl 2-[4-[(3,4-difluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189242
methyl 2-[[1-(4-acetamidophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17120097
N-(4-acetamidophenyl)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2951564
(3S)-N-(4-acetamidophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090575
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
(3R)-N-(4-acetamidophenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220320
methyl 2-[4-[[4-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108756628
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
methyl 2-[2-oxo-4-[(2-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 113189194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 113189225) is methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O.
What is the InChIKey of methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is LIQCFTGICIVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(25)22-15-7-9-16(10-8-15)23-20(27)14-11-19(26)24(12-14)18-6-4-3-5-17(18)21(28)29-2/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 395.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).