ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate

C21H28N2O4 — CID 2946725

IUPACethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C21H28N2O4/c1-4-27-21(26)16-6-5-11-22(13-16)18-12-19(24)23(20(18)25)17-9-7-15(8-10-17)14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3
InChIKeyWJULDALUBFMPGG-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.72
Rot. Bonds5

About ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate

ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 2946725) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID2946725
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1
InChIInChI=1S/C21H28N2O4/c1-4-27-21(26)16-6-5-11-22(13-16)18-12-19(24)23(20(18)25)17-9-7-15(8-10-17)14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3
InChIKeyWJULDALUBFMPGG-UHFFFAOYSA-N
XLogP2.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate (CID 2946725) is ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1.
What is the InChIKey of ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is WJULDALUBFMPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-27-21(26)16-6-5-11-22(13-16)18-12-19(24)23(20(18)25)17-9-7-15(8-10-17)14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3.
What are the key properties of ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 2946725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).