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

C21H22N2O4 — CID 113189318

IUPACmethyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-17(9-14(13)2)22-20(25)16-11-19(24)23(12-16)18-6-4-5-15(10-18)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25)
InChIKeyGBKYKOGSDDECAB-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.08
Rot. Bonds4

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

methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189318) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189318
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-17(9-14(13)2)22-20(25)16-11-19(24)23(12-16)18-6-4-5-15(10-18)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25)
InChIKeyGBKYKOGSDDECAB-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 3-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189320
N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844327
(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 95058167
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113187822
methyl 3-[4-[(2,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189317
methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189370
(3S)-1-(3,4-dimethylphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393016
methyl 3-[4-[(2,5-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189351
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113185952
methyl 3-[(5-oxo-1-pyridin-3-ylpyrrolidine-3-carbonyl)amino]benzoate
CID 110684590
1-(3-acetylphenyl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188837

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 113189318) is methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)c1.
What is the InChIKey of methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is GBKYKOGSDDECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-8-17(9-14(13)2)22-20(25)16-11-19(24)23(12-16)18-6-4-5-15(10-18)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 3-[4-[(3,4-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 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).