methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C21H22N2O4 — CID 113189187

IUPACmethyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C21H22N2O4/c1-13-8-14(2)10-16(9-13)22-20(25)15-11-19(24)23(12-15)18-7-5-4-6-17(18)21(26)27-3/h4-10,15H,11-12H2,1-3H3,(H,22,25)
InChIKeyWIRHKXCHJYTPJN-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189187) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189187
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C21H22N2O4/c1-13-8-14(2)10-16(9-13)22-20(25)15-11-19(24)23(12-15)18-7-5-4-6-17(18)21(26)27-3/h4-10,15H,11-12H2,1-3H3,(H,22,25)
InChIKeyWIRHKXCHJYTPJN-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225
methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189228
methyl 2-[4-[(3,4-difluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189242
(3S)-1-(2-chlorophenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26721715
methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189200
methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108768483
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
N-(3,5-dimethylphenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188582
(3R)-1-(2,3-dichlorophenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529134
methyl 2-[4-[[4-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108756628
methyl 2-[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767041
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 113189187) is methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)Nc2cc(C)cc(C)c2)CC1=O.
What is the InChIKey of methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is WIRHKXCHJYTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-8-14(2)10-16(9-13)22-20(25)15-11-19(24)23(12-15)18-7-5-4-6-17(18)21(26)27-3/h4-10,15H,11-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).