3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one

C12H21NO — CID 130479749

IUPAC3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one
SMILESCC(=O)C(C)N1CC2CCCC(C2)C1
InChIInChI=1S/C12H21NO/c1-9(10(2)14)13-7-11-4-3-5-12(6-11)8-13/h9,11-12H,3-8H2,1-2H3
InChIKeyFEJFEQWLQKVZEM-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.09
Rot. Bonds2

About 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one

3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one (PubChem CID 130479749) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one.

Molecular Properties

Compound Name3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one
PubChem CID130479749
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one
SMILESCC(=O)C(C)N1CC2CCCC(C2)C1
InChIInChI=1S/C12H21NO/c1-9(10(2)14)13-7-11-4-3-5-12(6-11)8-13/h9,11-12H,3-8H2,1-2H3
InChIKeyFEJFEQWLQKVZEM-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3-azabicyclo[3.3.1]nonan-3-yl)propanoate
CID 130479743
3-(3,4-dimethylpyrrolidin-1-yl)butan-2-one
CID 79189312
3-propan-2-yl-3-azabicyclo[4.3.1]decane
CID 121313326
3-(4-methylpiperidin-1-yl)butan-2-one
CID 43228138
3-(3-ethyl-4-hydroxypyrrolidin-1-yl)butan-2-one
CID 130826237
N-methyl-3-azabicyclo[3.3.1]nonane-3-carboxamide
CID 130479696
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid
CID 131057852
2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)ethanone
CID 165053063
bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
CID 175440767
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanamide
CID 130686441
3-methylsulfonyl-3-azabicyclo[3.3.1]nonane
CID 130479813
3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)butan-2-one
CID 130533571

Frequently Asked Questions

What is the IUPAC name of 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one?
The IUPAC name of 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one (CID 130479749) is 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one.
What is the SMILES notation for 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one?
The canonical SMILES for 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one is CC(=O)C(C)N1CC2CCCC(C2)C1.
What is the InChIKey of 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one?
The InChIKey is FEJFEQWLQKVZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(10(2)14)13-7-11-4-3-5-12(6-11)8-13/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one?
3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azabicyclo[3.3.1]nonan-3-yl)butan-2-one is sourced from PubChem (CID 130479749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).