methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H21N3O4 — CID 27762789

IUPACmethyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-22(2)15-10-6-14(7-11-15)21-17-12-18(24)23(19(17)25)16-8-4-13(5-9-16)20(26)27-3/h4-11,17,21H,12H2,1-3H3/t17-/m0/s1
InChIKeyIHQAZLYYUKBKKE-KRWDZBQOSA-N
MW367.41 g/mol
LogP2.28
Rot. Bonds5

About methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 27762789) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID27762789
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-22(2)15-10-6-14(7-11-15)21-17-12-18(24)23(19(17)25)16-8-4-13(5-9-16)20(26)27-3/h4-11,17,21H,12H2,1-3H3/t17-/m0/s1
InChIKeyIHQAZLYYUKBKKE-KRWDZBQOSA-N
XLogP2.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1090068
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione
CID 94595712
methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 699190
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413
4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzamide
CID 9326089
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 27762789) is methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IHQAZLYYUKBKKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-22(2)15-10-6-14(7-11-15)21-17-12-18(24)23(19(17)25)16-8-4-13(5-9-16)20(26)27-3/h4-11,17,21H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 27762789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).