[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium

C16H27BNO2+ — CID 168920040

IUPAC[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
SMILESCC1(C)OB([C@@H]([NH3+])CCCc2ccccc2)OC1(C)C
InChIInChI=1S/C16H26BNO2/c1-15(2)16(3,4)20-17(19-15)14(18)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12,18H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGJTZPCXCTOQSKW-AWEZNQCLSA-O
MW276.21 g/mol
LogP2.25
Rot. Bonds5

About [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium

[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium (PubChem CID 168920040) has the molecular formula C16H27BNO2+ and a molecular weight of 276.21 g/mol. Its IUPAC name is [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium.

Molecular Properties

Compound Name[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
PubChem CID168920040
Molecular FormulaC16H27BNO2+
Molecular Weight276.21 g/mol
Exact Mass276.21
IUPAC Name[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
SMILESCC1(C)OB([C@@H]([NH3+])CCCc2ccccc2)OC1(C)C
InChIInChI=1S/C16H26BNO2/c1-15(2)16(3,4)20-17(19-15)14(18)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12,18H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGJTZPCXCTOQSKW-AWEZNQCLSA-O
XLogP2.25
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium?
The IUPAC name of [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium (CID 168920040) is [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium.
What is the SMILES notation for [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium?
The canonical SMILES for [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium is CC1(C)OB([C@@H]([NH3+])CCCc2ccccc2)OC1(C)C.
What is the InChIKey of [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium?
The InChIKey is GJTZPCXCTOQSKW-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H26BNO2/c1-15(2)16(3,4)20-17(19-15)14(18)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12,18H2,1-4H3/p+1/t14-/m0/s1.
What are the key properties of [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium?
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium has a molecular weight of 276.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium is sourced from PubChem (CID 168920040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).