1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

C17H22BNO2 — CID 11231398

IUPAC1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESCC1(C)OB(c2ccn(Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H22BNO2/c1-16(2)17(3,4)21-18(20-16)15-10-11-19(13-15)12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyZGHSKJAXSNIWRQ-UHFFFAOYSA-N
MW283.18 g/mol
LogP2.84
Rot. Bonds3

About 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (PubChem CID 11231398) has the molecular formula C17H22BNO2 and a molecular weight of 283.18 g/mol. Its IUPAC name is 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole.

Molecular Properties

Compound Name1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
PubChem CID11231398
Molecular FormulaC17H22BNO2
Molecular Weight283.18 g/mol
Exact Mass283.17
IUPAC Name1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESCC1(C)OB(c2ccn(Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H22BNO2/c1-16(2)17(3,4)21-18(20-16)15-10-11-19(13-15)12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyZGHSKJAXSNIWRQ-UHFFFAOYSA-N
XLogP2.84
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
CID 157407831
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 58529932
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171967174
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282
1-benzyl-3-tert-butylpyrrole
CID 15809073
1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172645088
1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 53217231
3,3-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole
CID 144748134
4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 145438865
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The IUPAC name of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (CID 11231398) is 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole.
What is the SMILES notation for 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The canonical SMILES for 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole is CC1(C)OB(c2ccn(Cc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The InChIKey is ZGHSKJAXSNIWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO2/c1-16(2)17(3,4)21-18(20-16)15-10-11-19(13-15)12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3.
What are the key properties of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole has a molecular weight of 283.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole is sourced from PubChem (CID 11231398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).