methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C25H29N3O5 — CID 27890675

IUPACmethyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(NC2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)cc1
InChIInChI=1S/C25H29N3O5/c1-3-33-21-10-6-18(7-11-21)26-19-12-14-27(15-13-19)22-16-23(29)28(24(22)30)20-8-4-17(5-9-20)25(31)32-2/h4-11,19,22,26H,3,12-16H2,1-2H3/t22-/m1/s1
InChIKeyDMOBRLCLFXRDPZ-JOCHJYFZSA-N
MW451.52 g/mol
LogP3.08
Rot. Bonds7

About methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 27890675) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID27890675
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(NC2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)cc1
InChIInChI=1S/C25H29N3O5/c1-3-33-21-10-6-18(7-11-21)26-19-12-14-27(15-13-19)22-16-23(29)28(24(22)30)20-8-4-17(5-9-20)25(31)32-2/h4-11,19,22,26H,3,12-16H2,1-2H3/t22-/m1/s1
InChIKeyDMOBRLCLFXRDPZ-JOCHJYFZSA-N
XLogP3.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-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

ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27914302
(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7348219
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3139879
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
1-(4-ethoxyphenyl)-3-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2850421
(3S)-3-[4-(2-fluoroanilino)piperidin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348201
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 27890675) is methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(NC2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DMOBRLCLFXRDPZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-33-21-10-6-18(7-11-21)26-19-12-14-27(15-13-19)22-16-23(29)28(24(22)30)20-8-4-17(5-9-20)25(31)32-2/h4-11,19,22,26H,3,12-16H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 451.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 27890675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).