3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C17H32N2O — CID 768162

IUPAC3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(C)(C)C)CC(C)(CN(C(C)(C)C)C1)C2=O
InChIInChI=1S/C17H32N2O/c1-14(2,3)18-9-16(7)11-19(15(4,5)6)12-17(8,10-18)13(16)20/h9-12H2,1-8H3
InChIKeyUKQAJAHHTKEFMK-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.80
Rot. Bonds

About 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 768162) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID768162
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(C)(C)C)CC(C)(CN(C(C)(C)C)C1)C2=O
InChIInChI=1S/C17H32N2O/c1-14(2,3)18-9-16(7)11-19(15(4,5)6)12-17(8,10-18)13(16)20/h9-12H2,1-8H3
InChIKeyUKQAJAHHTKEFMK-UHFFFAOYSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 768162) is 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(C(C)(C)C)CC(C)(CN(C(C)(C)C)C1)C2=O.
What is the InChIKey of 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is UKQAJAHHTKEFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-14(2,3)18-9-16(7)11-19(15(4,5)6)12-17(8,10-18)13(16)20/h9-12H2,1-8H3.
What are the key properties of 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 280.46 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 768162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).