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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Related Compounds

1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
3-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylpropan-1-one
CID 63768013
3,3,5,5-tetramethylheptan-4-one
CID 18520351
1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
CID 126494598
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
1-(3-amino-2-methylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one
CID 130557857
4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 129269358
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 44616106

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).