3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

C20H20N2O5 — CID 51568688

IUPAC3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCCOc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O
InChIInChI=1S/C20H20N2O5/c1-3-27-17-7-5-4-6-14(17)21-15-11-18(23)22(19(15)24)16-10-13(20(25)26)9-8-12(16)2/h4-10,15,21H,3,11H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyMVYRWNVQAOZTIT-OAHLLOKOSA-N
MW368.39 g/mol
LogP2.84
Rot. Bonds6

About 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (PubChem CID 51568688) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
PubChem CID51568688
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCCOc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O
InChIInChI=1S/C20H20N2O5/c1-3-27-17-7-5-4-6-14(17)21-15-11-18(23)22(19(15)24)16-10-13(20(25)26)9-8-12(16)2/h4-10,15,21H,3,11H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyMVYRWNVQAOZTIT-OAHLLOKOSA-N
XLogP2.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-ethoxyanilino)-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 51859878
3-(2-ethoxyanilino)-1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 43844529
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43860739
1-(2-ethoxyphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 43844668
(3S)-3-(2-ethoxyanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51860069
(3R)-1-(4-chlorophenyl)-3-(2-ethoxyanilino)pyrrolidine-2,5-dione
CID 51860298
(3R)-3-(2-ethoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860106
3-(2-ethoxyanilino)-1-ethylpyrrolidine-2,5-dione
CID 43411500
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methylbenzoate
CID 2126425
(3R)-1-(2-ethoxyphenyl)-3-(3-methylanilino)pyrrolidine-2,5-dione
CID 98188169
[2-[[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]phenyl] benzoate
CID 98554295

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (CID 51568688) is 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is CCOc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O.
What is the InChIKey of 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The InChIKey is MVYRWNVQAOZTIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-27-17-7-5-4-6-14(17)21-15-11-18(23)22(19(15)24)16-10-13(20(25)26)9-8-12(16)2/h4-10,15,21H,3,11H2,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 51568688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).