1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone

C16H22BNO3 — CID 86698592

IUPAC1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
SMILESCC1(C)COB(c2ccc(CC(=O)N3CCC3)cc2)OC1
InChIInChI=1S/C16H22BNO3/c1-16(2)11-20-17(21-12-16)14-6-4-13(5-7-14)10-15(19)18-8-3-9-18/h4-7H,3,8-12H2,1-2H3
InChIKeyUBWOQVHDHOYSMF-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.23
Rot. Bonds3

About 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone

1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone (PubChem CID 86698592) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
PubChem CID86698592
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
SMILESCC1(C)COB(c2ccc(CC(=O)N3CCC3)cc2)OC1
InChIInChI=1S/C16H22BNO3/c1-16(2)11-20-17(21-12-16)14-6-4-13(5-7-14)10-15(19)18-8-3-9-18/h4-7H,3,8-12H2,1-2H3
InChIKeyUBWOQVHDHOYSMF-UHFFFAOYSA-N
XLogP1.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.23
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

2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
CID 67952215
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-[4-(aminomethyl)phenyl]-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 55214674
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione
CID 53406477
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
CID 54082676
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
CID 25258886
4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine
CID 68756793

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone (CID 86698592) is 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone is CC1(C)COB(c2ccc(CC(=O)N3CCC3)cc2)OC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone?
The InChIKey is UBWOQVHDHOYSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-16(2)11-20-17(21-12-16)14-6-4-13(5-7-14)10-15(19)18-8-3-9-18/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone?
1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone has a molecular weight of 287.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone is sourced from PubChem (CID 86698592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).