3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione

C16H21NO2 — CID 86073076

IUPAC3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)C1CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-16(2,3)13-11-14(18)17(15(13)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeySRJPMKISNTZASY-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds3

About 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione

3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 86073076) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID86073076
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)C1CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-16(2,3)13-11-14(18)17(15(13)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeySRJPMKISNTZASY-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 86073076) is 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione is CC(C)(C)C1CC(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is SRJPMKISNTZASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)13-11-14(18)17(15(13)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione?
3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 86073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).