SDF/Mol File of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one (C13H22N2O)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one Molecule

• Chemical structure of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one is available in chemical structure page of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one

  The molecular weight of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one is available in molecular weight page of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one

  The chemical formula of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one is given in chemical formula page of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one is:

  InChI=1S/C13H22N2O/c1-14-8-10-4-5-12(11(9-14)13(10)16)15-6-2-3-7-15/h10-12H,2-9H2,1H3/t10-,11-,12+/m1/s1

  It can provide a standard way to encode the molecular information of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one is:

  InChIKey=OASFVHTZWACLHC-UTUOFQBUSA-N

  The InChIKey may allow easier web searches for (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one, but it needs to be linked to the full InChI to get back to the original structure of the (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one

  The (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one including the registry numbers are listed below, if available:

  
  
  None available.

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(1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one Identification Summary Frequently Asked Questions (FAQs)

What’s the (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one formula?
C13H22N2O
How many atoms and what elements are included in the (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one molecule?
38 atom(s) - 22 Hydrogen atom(s), 13 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one structure?
40 bond(s) - 18 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 eight-membered ring(s), 1 ketone(s) (aliphatic), 2 tertiary amine(s) (aliphatic), and 1 Pyrrolidine(s)
What’s the (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one’s molar mass?
222.32658 g/mol
What’s the SMILES structure of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one?
CN1CC2CCC(C(C1)C2=O)N3CCCC3
What’s the InChI code of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one?
InChI=1S/C13H22N2O/c1-14-8-10-4-5-12(11(9-14)13(10)16)15-6-2-3-7-15/h10-12H,2-9H2,1H3/t10-,11-,12+/m1/s1
What’s the InChIKey format of (1R,5R,6S)-3-methyl-6-(pyrrolidin-1-yl)-3-azabicyclo[3.3.1]nonan-9-one?
OASFVHTZWACLHC-UTUOFQBUSA-N

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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).