5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

C16H22BNO3 — CID 59166168

IUPAC5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc(C3CCC(=O)N3)cc2)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)13-9-10-14(19)18-13/h5-8,13H,9-10H2,1-4H3,(H,18,19)
InChIKeyNEJCHNAOMQVWRR-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.94
Rot. Bonds2

About 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 59166168) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
PubChem CID59166168
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc(C3CCC(=O)N3)cc2)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)13-9-10-14(19)18-13/h5-8,13H,9-10H2,1-4H3,(H,18,19)
InChIKeyNEJCHNAOMQVWRR-UHFFFAOYSA-N
XLogP1.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one 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 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 59166168) is 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is CC1(C)OB(c2ccc(C3CCC(=O)N3)cc2)OC1(C)C.
What is the InChIKey of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is NEJCHNAOMQVWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)13-9-10-14(19)18-13/h5-8,13H,9-10H2,1-4H3,(H,18,19).
What are the key properties of 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 287.17 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 59166168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).