1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one

C12H21NO — CID 59945538

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C2CCC1CC2
InChIInChI=1S/C12H21NO/c1-4-12(2,3)11(14)13-9-5-6-10(13)8-7-9/h9-10H,4-8H2,1-3H3
InChIKeyLNVYAXSUEQAOCI-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.58
Rot. Bonds2

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one (PubChem CID 59945538) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
PubChem CID59945538
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C2CCC1CC2
InChIInChI=1S/C12H21NO/c1-4-12(2,3)11(14)13-9-5-6-10(13)8-7-9/h9-10H,4-8H2,1-3H3
InChIKeyLNVYAXSUEQAOCI-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one (CID 59945538) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1C2CCC1CC2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one?
The InChIKey is LNVYAXSUEQAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-12(2,3)11(14)13-9-5-6-10(13)8-7-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 59945538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).