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

C23H26N2O4 — CID 113189200

IUPACmethyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C23H26N2O4/c1-23(2,3)16-9-11-17(12-10-16)24-21(27)15-13-20(26)25(14-15)19-8-6-5-7-18(19)22(28)29-4/h5-12,15H,13-14H2,1-4H3,(H,24,27)
InChIKeyXRKKRWAOZFJDNR-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.76
Rot. Bonds4

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

methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189200) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189200
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C23H26N2O4/c1-23(2,3)16-9-11-17(12-10-16)24-21(27)15-13-20(26)25(14-15)19-8-6-5-7-18(19)22(28)29-4/h5-12,15H,13-14H2,1-4H3,(H,24,27)
InChIKeyXRKKRWAOZFJDNR-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.76
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-[(3,5-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 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
methyl 4-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 26098178
methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108768483
methyl 2-[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767041
methyl 2-[2-oxo-4-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]benzoate
CID 113189141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 113189200) is methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1=O.
What is the InChIKey of methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is XRKKRWAOZFJDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)16-9-11-17(12-10-16)24-21(27)15-13-20(26)25(14-15)19-8-6-5-7-18(19)22(28)29-4/h5-12,15H,13-14H2,1-4H3,(H,24,27).
What are the key properties of methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).