2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one

C17H28BNO3 — CID 169044994

IUPAC2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one
SMILESCC(C)C(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2
InChIInChI=1S/C17H28BNO3/c1-11(2)15(20)19-13-7-8-14(19)10-12(9-13)18-21-16(3,4)17(5,6)22-18/h9,11,13-14H,7-8,10H2,1-6H3
InChIKeyKKPLGJZDXHWUPQ-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.96
Rot. Bonds2

About 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one

2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one (PubChem CID 169044994) has the molecular formula C17H28BNO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one
PubChem CID169044994
Molecular FormulaC17H28BNO3
Molecular Weight305.23 g/mol
Exact Mass305.22
IUPAC Name2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one
SMILESCC(C)C(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2
InChIInChI=1S/C17H28BNO3/c1-11(2)15(20)19-13-7-8-14(19)10-12(9-13)18-21-16(3,4)17(5,6)22-18/h9,11,13-14H,7-8,10H2,1-6H3
InChIKeyKKPLGJZDXHWUPQ-UHFFFAOYSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one (CID 169044994) is 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one is CC(C)C(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.
What is the InChIKey of 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one?
The InChIKey is KKPLGJZDXHWUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO3/c1-11(2)15(20)19-13-7-8-14(19)10-12(9-13)18-21-16(3,4)17(5,6)22-18/h9,11,13-14H,7-8,10H2,1-6H3.
What are the key properties of 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one?
2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one has a molecular weight of 305.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propan-1-one is sourced from PubChem (CID 169044994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).