1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one

C9H16N2O — CID 22906907

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one
SMILESCCC(=O)C12CCC(CNC1)N2
InChIInChI=1S/C9H16N2O/c1-2-8(12)9-4-3-7(11-9)5-10-6-9/h7,10-11H,2-6H2,1H3
InChIKeyGIGYJIUAQTUSEO-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.06
Rot. Bonds2

About 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one

1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one (PubChem CID 22906907) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one
PubChem CID22906907
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one
SMILESCCC(=O)C12CCC(CNC1)N2
InChIInChI=1S/C9H16N2O/c1-2-8(12)9-4-3-7(11-9)5-10-6-9/h7,10-11H,2-6H2,1H3
InChIKeyGIGYJIUAQTUSEO-UHFFFAOYSA-N
XLogP0.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one (CID 22906907) is 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one is CCC(=O)C12CCC(CNC1)N2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one?
The InChIKey is GIGYJIUAQTUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-8(12)9-4-3-7(11-9)5-10-6-9/h7,10-11H,2-6H2,1H3.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one?
1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)propan-1-one is sourced from PubChem (CID 22906907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).