3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one

C17H32N2O — CID 150624185

IUPAC3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one
SMILESCCC1C(=O)CC2CN(C(C)(C)C)CC1N2C(C)(C)C
InChIInChI=1S/C17H32N2O/c1-8-13-14-11-18(16(2,3)4)10-12(9-15(13)20)19(14)17(5,6)7/h12-14H,8-11H2,1-7H3
InChIKeyIWNNXVCAFRXEFM-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.94
Rot. Bonds1

About 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one

3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one (PubChem CID 150624185) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one
PubChem CID150624185
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one
SMILESCCC1C(=O)CC2CN(C(C)(C)C)CC1N2C(C)(C)C
InChIInChI=1S/C17H32N2O/c1-8-13-14-11-18(16(2,3)4)10-12(9-15(13)20)19(14)17(5,6)7/h12-14H,8-11H2,1-7H3
InChIKeyIWNNXVCAFRXEFM-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one (CID 150624185) is 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one is CCC1C(=O)CC2CN(C(C)(C)C)CC1N2C(C)(C)C.
What is the InChIKey of 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one?
The InChIKey is IWNNXVCAFRXEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-8-13-14-11-18(16(2,3)4)10-12(9-15(13)20)19(14)17(5,6)7/h12-14H,8-11H2,1-7H3.
What are the key properties of 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one?
3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one has a molecular weight of 280.46 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butyl-6-ethyl-3,9-diazabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 150624185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).