9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one

C14H25NO — CID 104830042

IUPAC9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(N1C2CCCC1CC(=O)C2)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-10(14(2,3)4)15-11-6-5-7-12(15)9-13(16)8-11/h10-12H,5-9H2,1-4H3
InChIKeyHNWQJVOCILLIQB-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.01
Rot. Bonds1

About 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one

9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 104830042) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID104830042
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(N1C2CCCC1CC(=O)C2)C(C)(C)C
InChIInChI=1S/C14H25NO/c1-10(14(2,3)4)15-11-6-5-7-12(15)9-13(16)8-11/h10-12H,5-9H2,1-4H3
InChIKeyHNWQJVOCILLIQB-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one (CID 104830042) is 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one is CC(N1C2CCCC1CC(=O)C2)C(C)(C)C.
What is the InChIKey of 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is HNWQJVOCILLIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-10(14(2,3)4)15-11-6-5-7-12(15)9-13(16)8-11/h10-12H,5-9H2,1-4H3.
What are the key properties of 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 223.36 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 104830042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).