[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid

C16H28BNO3Si — CID 86222815

IUPAC[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)[Si](C)(C)OC1CN(Cc2ccc(B(O)O)cc2)C1
InChIInChI=1S/C16H28BNO3Si/c1-16(2,3)22(4,5)21-15-11-18(12-15)10-13-6-8-14(9-7-13)17(19)20/h6-9,15,19-20H,10-12H2,1-5H3
InChIKeyTYYNPDWQSGWXHX-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.57
Rot. Bonds5

About [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid

[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 86222815) has the molecular formula C16H28BNO3Si and a molecular weight of 321.30 g/mol. Its IUPAC name is [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid
PubChem CID86222815
Molecular FormulaC16H28BNO3Si
Molecular Weight321.30 g/mol
Exact Mass321.19
IUPAC Name[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)[Si](C)(C)OC1CN(Cc2ccc(B(O)O)cc2)C1
InChIInChI=1S/C16H28BNO3Si/c1-16(2,3)22(4,5)21-15-11-18(12-15)10-13-6-8-14(9-7-13)17(19)20/h6-9,15,19-20H,10-12H2,1-5H3
InChIKeyTYYNPDWQSGWXHX-UHFFFAOYSA-N
XLogP1.57
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid (CID 86222815) is [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid is CC(C)(C)[Si](C)(C)OC1CN(Cc2ccc(B(O)O)cc2)C1.
What is the InChIKey of [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is TYYNPDWQSGWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO3Si/c1-16(2,3)22(4,5)21-15-11-18(12-15)10-13-6-8-14(9-7-13)17(19)20/h6-9,15,19-20H,10-12H2,1-5H3.
What are the key properties of [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid?
[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 321.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 86222815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).