1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

C9H16N2O — CID 67201147

IUPAC1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C9H16N2O/c1-7(12)11-5-8-2-9(6-11)4-10-3-8/h8-10H,2-6H2,1H3/t8-,9+
InChIKeyKZGXXLRPBQODHL-DTORHVGOSA-N
MW168.24 g/mol
LogP0.07
Rot. Bonds

About 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 67201147) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID67201147
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C9H16N2O/c1-7(12)11-5-8-2-9(6-11)4-10-3-8/h8-10H,2-6H2,1H3/t8-,9+
InChIKeyKZGXXLRPBQODHL-DTORHVGOSA-N
XLogP0.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 67201147) is 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is KZGXXLRPBQODHL-DTORHVGOSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(12)11-5-8-2-9(6-11)4-10-3-8/h8-10H,2-6H2,1H3/t8-,9+.
What are the key properties of 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 168.24 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 67201147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).