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

C16H22BNO4 — CID 86698583

IUPAC1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Oc2ccc(B3OCC(C)(C)CO3)cc2)C1
InChIInChI=1S/C16H22BNO4/c1-12(19)18-8-15(9-18)22-14-6-4-13(5-7-14)17-20-10-16(2,3)11-21-17/h4-7,15H,8-11H2,1-3H3
InChIKeyBETZJMWEJCTSQY-UHFFFAOYSA-N
MW303.17 g/mol
LogP1.06
Rot. Bonds3

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

1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone (PubChem CID 86698583) has the molecular formula C16H22BNO4 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone
PubChem CID86698583
Molecular FormulaC16H22BNO4
Molecular Weight303.17 g/mol
Exact Mass303.16
IUPAC Name1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Oc2ccc(B3OCC(C)(C)CO3)cc2)C1
InChIInChI=1S/C16H22BNO4/c1-12(19)18-8-15(9-18)22-14-6-4-13(5-7-14)17-20-10-16(2,3)11-21-17/h4-7,15H,8-11H2,1-3H3
InChIKeyBETZJMWEJCTSQY-UHFFFAOYSA-N
XLogP1.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone (CID 86698583) is 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone is CC(=O)N1CC(Oc2ccc(B3OCC(C)(C)CO3)cc2)C1.
What is the InChIKey of 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone?
The InChIKey is BETZJMWEJCTSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO4/c1-12(19)18-8-15(9-18)22-14-6-4-13(5-7-14)17-20-10-16(2,3)11-21-17/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone?
1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone has a molecular weight of 303.17 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 86698583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).