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

C20H19NO4 — CID 822196

IUPAC4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1cc(C)cc(C[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)c1
InChIInChI=1S/C20H19NO4/c1-12-7-13(2)9-14(8-12)10-16-11-18(22)21(19(16)23)17-5-3-15(4-6-17)20(24)25/h3-9,16H,10-11H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyBCRUUYFLEJKVJU-MRXNPFEDSA-N
MW337.38 g/mol
LogP3.12
Rot. Bonds4

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

4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 822196) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID822196
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1cc(C)cc(C[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)c1
InChIInChI=1S/C20H19NO4/c1-12-7-13(2)9-14(8-12)10-16-11-18(22)21(19(16)23)17-5-3-15(4-6-17)20(24)25/h3-9,16H,10-11H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyBCRUUYFLEJKVJU-MRXNPFEDSA-N
XLogP3.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
3-[(4-bromophenyl)methyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 3758336
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
ethyl 5-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxylate
CID 110457899
1-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2865163
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
2-[4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide
CID 166462610
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
(3S)-3-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 774577

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 822196) is 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1cc(C)cc(C[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)c1.
What is the InChIKey of 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is BCRUUYFLEJKVJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-7-13(2)9-14(8-12)10-16-11-18(22)21(19(16)23)17-5-3-15(4-6-17)20(24)25/h3-9,16H,10-11H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 822196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).