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

C21H20N2O6 — CID 113189228

IUPACmethyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3C(=O)OC)C2)cc1
InChIInChI=1S/C21H20N2O6/c1-28-20(26)13-7-9-15(10-8-13)22-19(25)14-11-18(24)23(12-14)17-6-4-3-5-16(17)21(27)29-2/h3-10,14H,11-12H2,1-2H3,(H,22,25)
InChIKeyOQYHVNCNNVUSPI-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.25
Rot. Bonds5

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

methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189228) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189228
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3C(=O)OC)C2)cc1
InChIInChI=1S/C21H20N2O6/c1-28-20(26)13-7-9-15(10-8-13)22-19(25)14-11-18(24)23(12-14)17-6-4-3-5-16(17)21(27)29-2/h3-10,14H,11-12H2,1-2H3,(H,22,25)
InChIKeyOQYHVNCNNVUSPI-UHFFFAOYSA-N
XLogP2.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225
methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189200
methyl 4-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 26098178
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
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 4-[[5-oxo-1-(2,3,4-trifluorophenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113192190
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 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9351557
methyl 2-[2-oxo-4-[(2-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 113189194
methyl 4-[4-[(4-acetylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 113189228) is methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3C(=O)OC)C2)cc1.
What is the InChIKey of methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is OQYHVNCNNVUSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-20(26)13-7-9-15(10-8-13)22-19(25)14-11-18(24)23(12-14)17-6-4-3-5-16(17)21(27)29-2/h3-10,14H,11-12H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).