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

C20H19NO4 — CID 768937

IUPAC4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccc(C[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C20H19NO4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)21(19(17)23)16-9-7-15(8-10-16)20(24)25/h3-10,13,17H,11H2,1-2H3,(H,24,25)/t13-,17-/m1/s1
InChIKeyFSEOBRZHMXJHRR-CXAGYDPISA-N
MW337.38 g/mol
LogP3.06
Rot. Bonds4

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

4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 768937) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID768937
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccc(C[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C20H19NO4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)21(19(17)23)16-9-7-15(8-10-16)20(24)25/h3-10,13,17H,11H2,1-2H3,(H,24,25)/t13-,17-/m1/s1
InChIKeyFSEOBRZHMXJHRR-CXAGYDPISA-N
XLogP3.06
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 ≤ 53.06
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

(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7308281
(3S,4S)-3-methyl-4-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1108196
(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 98445526
(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-quinolin-2-ylpyrrolidine-2,5-dione
CID 738132
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
4-[(3R)-3-[(3,5-dimethylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 822196
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
alumane;4-methylbenzoic acid
CID 173230362
sodium 4-methylbenzoic acid
CID 164511663
4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 1380331
4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 7056236

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 768937) is 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1ccc(C[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]2C)cc1.
What is the InChIKey of 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is FSEOBRZHMXJHRR-CXAGYDPISA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)21(19(17)23)16-9-7-15(8-10-16)20(24)25/h3-10,13,17H,11H2,1-2H3,(H,24,25)/t13-,17-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 768937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).