4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C19H18N2O4 — CID 92523283

IUPAC4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1cccc(C)c1N[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H18N2O4/c1-11-4-3-5-12(2)17(11)20-15-10-16(22)21(18(15)23)14-8-6-13(7-9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyBJDPYNREXBCVHR-OAHLLOKOSA-N
MW338.36 g/mol
LogP2.75
Rot. Bonds4

About 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 92523283) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID92523283
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1cccc(C)c1N[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H18N2O4/c1-11-4-3-5-12(2)17(11)20-15-10-16(22)21(18(15)23)14-8-6-13(7-9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyBJDPYNREXBCVHR-OAHLLOKOSA-N
XLogP2.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2,6-dimethylanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 51859832
(3S)-3-(2,6-dimethylanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51860063
(3R)-3-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51859939
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
(3S)-1-phenyl-3-(2,4,6-trimethylanilino)pyrrolidine-2,5-dione
CID 98187808
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413
(3S)-1-(4-methylphenyl)-3-(2,4,6-trimethylanilino)pyrrolidine-2,5-dione
CID 51859833
4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
CID 43860704
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270
4-[[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoic acid
CID 8891417

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 92523283) is 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1cccc(C)c1N[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is BJDPYNREXBCVHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-4-3-5-12(2)17(11)20-15-10-16(22)21(18(15)23)14-8-6-13(7-9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 92523283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).