2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid

C21H22N2O4 — CID 119218549

IUPAC2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
SMILESCc1cccc(N2CC(C(=O)Nc3ccccc3CC(=O)O)CC2=O)c1C
InChIInChI=1S/C21H22N2O4/c1-13-6-5-9-18(14(13)2)23-12-16(10-19(23)24)21(27)22-17-8-4-3-7-15(17)11-20(25)26/h3-9,16H,10-12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyBJHRJYDHYBGUMC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.92
Rot. Bonds5

About 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid

2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid (PubChem CID 119218549) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
PubChem CID119218549
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
SMILESCc1cccc(N2CC(C(=O)Nc3ccccc3CC(=O)O)CC2=O)c1C
InChIInChI=1S/C21H22N2O4/c1-13-6-5-9-18(14(13)2)23-12-16(10-19(23)24)21(27)22-17-8-4-3-7-15(17)11-20(25)26/h3-9,16H,10-12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyBJHRJYDHYBGUMC-UHFFFAOYSA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55642807
1-(2,3-dimethylphenyl)-5-oxo-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 55676988
1-(2,3-dimethylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997101
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
(3R)-1-(3-chloro-2-methylphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056272
(3S)-1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1233393
1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2932312
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
(3S)-N-(2-methylphenyl)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 26914330
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(3R)-N-(2,3-dimethylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2599596
(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 97324448

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid (CID 119218549) is 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid is Cc1cccc(N2CC(C(=O)Nc3ccccc3CC(=O)O)CC2=O)c1C.
What is the InChIKey of 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid?
The InChIKey is BJHRJYDHYBGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-6-5-9-18(14(13)2)23-12-16(10-19(23)24)21(27)22-17-8-4-3-7-15(17)11-20(25)26/h3-9,16H,10-12H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid?
2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119218549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).