1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one

C12H21NO — CID 20653223

IUPAC1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2CCC1CC2
InChIInChI=1S/C12H21NO/c1-12(2,3)11(14)13-8-9-4-6-10(13)7-5-9/h9-10H,4-8H2,1-3H3
InChIKeyOPQCXRQYWKKMQO-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.43
Rot. Bonds

About 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one

1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 20653223) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one
PubChem CID20653223
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2CCC1CC2
InChIInChI=1S/C12H21NO/c1-12(2,3)11(14)13-8-9-4-6-10(13)7-5-9/h9-10H,4-8H2,1-3H3
InChIKeyOPQCXRQYWKKMQO-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-azabicyclo[2.2.2]octan-2-yl)ethanone
CID 21357714
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methylpropan-1-one
CID 126972983
methyl 2-azabicyclo[2.2.2]octane-2-carboxylate
CID 130165644
1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2-dimethylpropan-1-one
CID 176736984
(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid
CID 130184716
(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3,3-dimethylbutan-1-one
CID 103929735
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
1-(2,4-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 23557236
2,2-dimethyl-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114597477

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one (CID 20653223) is 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC2CCC1CC2.
What is the InChIKey of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is OPQCXRQYWKKMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2,3)11(14)13-8-9-4-6-10(13)7-5-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one?
1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 20653223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).