1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole

C16H22BNO2 — CID 11346283

IUPAC1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole
SMILESCC1(C)OB(C2=CCN(c3ccccc3)C2)OC1(C)C
InChIInChI=1S/C16H22BNO2/c1-15(2)16(3,4)20-17(19-15)13-10-11-18(12-13)14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3
InChIKeyPRLOIHYDZVKGFS-UHFFFAOYSA-N
MW271.17 g/mol
LogP3.06
Rot. Bonds2

About 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole

1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole (PubChem CID 11346283) has the molecular formula C16H22BNO2 and a molecular weight of 271.17 g/mol. Its IUPAC name is 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole
PubChem CID11346283
Molecular FormulaC16H22BNO2
Molecular Weight271.17 g/mol
Exact Mass271.17
IUPAC Name1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole
SMILESCC1(C)OB(C2=CCN(c3ccccc3)C2)OC1(C)C
InChIInChI=1S/C16H22BNO2/c1-15(2)16(3,4)20-17(19-15)13-10-11-18(12-13)14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3
InChIKeyPRLOIHYDZVKGFS-UHFFFAOYSA-N
XLogP3.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 53.06
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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine
CID 58449644
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 155920966
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 67973497
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
2-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172645063
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
1-benzyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 146049485
1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164719806

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole?
The IUPAC name of 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole (CID 11346283) is 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole?
The canonical SMILES for 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole is CC1(C)OB(C2=CCN(c3ccccc3)C2)OC1(C)C.
What is the InChIKey of 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole?
The InChIKey is PRLOIHYDZVKGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO2/c1-15(2)16(3,4)20-17(19-15)13-10-11-18(12-13)14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole?
1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole has a molecular weight of 271.17 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole is sourced from PubChem (CID 11346283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).