1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one

C12H21NO — CID 25098133

IUPAC1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CC2CNCC(C2)C1
InChIInChI=1S/C12H21NO/c1-8(2)12(14)11-4-9-3-10(5-11)7-13-6-9/h8-11,13H,3-7H2,1-2H3
InChIKeyOLWLSEBGBPZWQW-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.85
Rot. Bonds2

About 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one

1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one (PubChem CID 25098133) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one
PubChem CID25098133
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CC2CNCC(C2)C1
InChIInChI=1S/C12H21NO/c1-8(2)12(14)11-4-9-3-10(5-11)7-13-6-9/h8-11,13H,3-7H2,1-2H3
InChIKeyOLWLSEBGBPZWQW-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one (CID 25098133) is 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one is CC(C)C(=O)C1CC2CNCC(C2)C1.
What is the InChIKey of 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one?
The InChIKey is OLWLSEBGBPZWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8(2)12(14)11-4-9-3-10(5-11)7-13-6-9/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one?
1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one has a molecular weight of 195.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 25098133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).