tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate

C21H26N2O5 — CID 159218529

IUPACtert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCc1cccc(C2CC(=O)N(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C2)c1
InChIInChI=1S/C21H26N2O5/c1-13-6-5-7-14(10-13)15-11-18(25)22(12-15)16-8-9-17(24)23(19(16)26)20(27)28-21(2,3)4/h5-7,10,15-16H,8-9,11-12H2,1-4H3
InChIKeyBPROKMVXEHSVHV-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 159218529) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
PubChem CID159218529
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCc1cccc(C2CC(=O)N(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C2)c1
InChIInChI=1S/C21H26N2O5/c1-13-6-5-7-14(10-13)15-11-18(25)22(12-15)16-8-9-17(24)23(19(16)26)20(27)28-21(2,3)4/h5-7,10,15-16H,8-9,11-12H2,1-4H3
InChIKeyBPROKMVXEHSVHV-UHFFFAOYSA-N
XLogP2.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-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 tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate (CID 159218529) is tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate is Cc1cccc(C2CC(=O)N(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C2)c1.
What is the InChIKey of tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is BPROKMVXEHSVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-6-5-7-14(10-13)15-11-18(25)22(12-15)16-8-9-17(24)23(19(16)26)20(27)28-21(2,3)4/h5-7,10,15-16H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 159218529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).