1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one

C13H21NO — CID 73168728

IUPAC1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1C2C=CCC1CC2
InChIInChI=1S/C13H21NO/c1-13(2,3)9-12(15)14-10-5-4-6-11(14)8-7-10/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZEYWEOCWNXWXNY-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds1

About 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one

1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one (PubChem CID 73168728) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one
PubChem CID73168728
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1C2C=CCC1CC2
InChIInChI=1S/C13H21NO/c1-13(2,3)9-12(15)14-10-5-4-6-11(14)8-7-10/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZEYWEOCWNXWXNY-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one (CID 73168728) is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1C2C=CCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one?
The InChIKey is ZEYWEOCWNXWXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-13(2,3)9-12(15)14-10-5-4-6-11(14)8-7-10/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one?
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 73168728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).