1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione

C17H19NO3 — CID 65297299

IUPAC1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC(c1ccc(C#CCO)cc1)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C17H19NO3/c1-12(18-15(20)11-17(2,3)16(18)21)14-8-6-13(7-9-14)5-4-10-19/h6-9,12,19H,10-11H2,1-3H3
InChIKeyUQMKBLHCIXPDKO-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.88
Rot. Bonds2

About 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione

1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 65297299) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID65297299
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC(c1ccc(C#CCO)cc1)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C17H19NO3/c1-12(18-15(20)11-17(2,3)16(18)21)14-8-6-13(7-9-14)5-4-10-19/h6-9,12,19H,10-11H2,1-3H3
InChIKeyUQMKBLHCIXPDKO-UHFFFAOYSA-N
XLogP1.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione 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 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 65297299) is 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione is CC(c1ccc(C#CCO)cc1)N1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is UQMKBLHCIXPDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(18-15(20)11-17(2,3)16(18)21)14-8-6-13(7-9-14)5-4-10-19/h6-9,12,19H,10-11H2,1-3H3.
What are the key properties of 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 285.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 65297299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).