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

C16H28BNO3 — CID 171941088

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
SMILESCN1C2CCC1CC(C(=O)CB1OC(C)(C)C(C)(C)O1)C2
InChIInChI=1S/C16H28BNO3/c1-15(2)16(3,4)21-17(20-15)10-14(19)11-8-12-6-7-13(9-11)18(12)5/h11-13H,6-10H2,1-5H3
InChIKeyLFOVSXUQATWDMN-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.52
Rot. Bonds3

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

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone (PubChem CID 171941088) has the molecular formula C16H28BNO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
PubChem CID171941088
Molecular FormulaC16H28BNO3
Molecular Weight293.22 g/mol
Exact Mass293.22
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
SMILESCN1C2CCC1CC(C(=O)CB1OC(C)(C)C(C)(C)O1)C2
InChIInChI=1S/C16H28BNO3/c1-15(2)16(3,4)21-17(20-15)10-14(19)11-8-12-6-7-13(9-11)18(12)5/h11-13H,6-10H2,1-5H3
InChIKeyLFOVSXUQATWDMN-UHFFFAOYSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 112680633
3-(1,3-dioxolan-2-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171950750
3-cyclopentyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 114191946
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one
CID 171950108
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
CID 171938824
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
CID 171939360
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one
CID 112680687
5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171937828
cyclopropyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939010
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 162413645
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(oxan-4-yl)methanone
CID 112680674
2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171938870

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone (CID 171941088) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone is CN1C2CCC1CC(C(=O)CB1OC(C)(C)C(C)(C)O1)C2.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
The InChIKey is LFOVSXUQATWDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO3/c1-15(2)16(3,4)21-17(20-15)10-14(19)11-8-12-6-7-13(9-11)18(12)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone has a molecular weight of 293.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone is sourced from PubChem (CID 171941088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).