methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C20H20N2O4 — CID 113185952

IUPACmethyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1
InChIInChI=1S/C20H20N2O4/c1-13-6-3-4-9-17(13)22-12-15(11-18(22)23)19(24)21-16-8-5-7-14(10-16)20(25)26-2/h3-10,15H,11-12H2,1-2H3,(H,21,24)
InChIKeyKCCLLGWSEPRHFC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.77
Rot. Bonds4

About methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 113185952) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID113185952
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1
InChIInChI=1S/C20H20N2O4/c1-13-6-3-4-9-17(13)22-12-15(11-18(22)23)19(24)21-16-8-5-7-14(10-16)20(25)26-2/h3-10,15H,11-12H2,1-2H3,(H,21,24)
InChIKeyKCCLLGWSEPRHFC-UHFFFAOYSA-N
XLogP2.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056299
N-(3-methoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885956
(3S)-N-(3-fluorophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350856
(3S)-N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 719074
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113187822
methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189318
N-(3-chloro-4-methoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185946
(3S)-N-(4-acetamidophenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090575
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
methyl 3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoate
CID 8919927
methyl 3-[(5-oxo-1-pyridin-3-ylpyrrolidine-3-carbonyl)amino]benzoate
CID 110684590
methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192036

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 113185952) is methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1.
What is the InChIKey of methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is KCCLLGWSEPRHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-6-3-4-9-17(13)22-12-15(11-18(22)23)19(24)21-16-8-5-7-14(10-16)20(25)26-2/h3-10,15H,11-12H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 113185952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).