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

C17H24BNO3 — CID 166609122

IUPAC1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(N2CCCC2=O)c1
InChIInChI=1S/C17H24BNO3/c1-12-8-9-13(14(11-12)19-10-6-7-15(19)20)18-21-16(2,3)17(4,5)22-18/h8-9,11H,6-7,10H2,1-5H3
InChIKeyNQANSKZCOQVEDD-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.42
Rot. Bonds2

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

1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 166609122) has the molecular formula C17H24BNO3 and a molecular weight of 301.19 g/mol. Its IUPAC name is 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
PubChem CID166609122
Molecular FormulaC17H24BNO3
Molecular Weight301.19 g/mol
Exact Mass301.18
IUPAC Name1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(N2CCCC2=O)c1
InChIInChI=1S/C17H24BNO3/c1-12-8-9-13(14(11-12)19-10-6-7-15(19)20)18-21-16(2,3)17(4,5)22-18/h8-9,11H,6-7,10H2,1-5H3
InChIKeyNQANSKZCOQVEDD-UHFFFAOYSA-N
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 166609122) is 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is NQANSKZCOQVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO3/c1-12-8-9-13(14(11-12)19-10-6-7-15(19)20)18-21-16(2,3)17(4,5)22-18/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 301.19 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166609122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).