8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C20H28BNO3 — CID 171939449

IUPAC8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2cccc(C(=O)C3CC4CCC(C3)N4)c2)OC1(C)C
InChIInChI=1S/C20H28BNO3/c1-19(2)20(3,4)25-21(24-19)15-7-5-6-13(10-15)18(23)14-11-16-8-9-17(12-14)22-16/h5-7,10,14,16-17,22H,8-9,11-12H2,1-4H3
InChIKeyZDUMQBYCZABWDC-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.70
Rot. Bonds3

About 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 171939449) has the molecular formula C20H28BNO3 and a molecular weight of 341.26 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID171939449
Molecular FormulaC20H28BNO3
Molecular Weight341.26 g/mol
Exact Mass341.22
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2cccc(C(=O)C3CC4CCC(C3)N4)c2)OC1(C)C
InChIInChI=1S/C20H28BNO3/c1-19(2)20(3,4)25-21(24-19)15-7-5-6-13(10-15)18(23)14-11-16-8-9-17(12-14)22-16/h5-7,10,14,16-17,22H,8-9,11-12H2,1-4H3
InChIKeyZDUMQBYCZABWDC-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939469
N-piperidin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176730943
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
N-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90017747
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123255312
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
8-azabicyclo[3.2.1]octan-3-yl-(3,5-dimethylphenyl)methanone
CID 171944750
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 164652384
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 171939449) is 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2cccc(C(=O)C3CC4CCC(C3)N4)c2)OC1(C)C.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is ZDUMQBYCZABWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO3/c1-19(2)20(3,4)25-21(24-19)15-7-5-6-13(10-15)18(23)14-11-16-8-9-17(12-14)22-16/h5-7,10,14,16-17,22H,8-9,11-12H2,1-4H3.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 341.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 171939449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).