(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one

C6H9NO — CID 98137974

IUPAC(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
SMILESO=C1[C@@H]2CNC[C@@H]1C2
InChIInChI=1S/C6H9NO/c8-6-4-1-5(6)3-7-2-4/h4-5,7H,1-3H2/t4-,5-/m0/s1
InChIKeyFVNUZDIUQQCLJT-WHFBIAKZSA-N
MW111.14 g/mol
LogP-0.21
Rot. Bonds

About (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one

(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one (PubChem CID 98137974) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
PubChem CID98137974
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
SMILESO=C1[C@@H]2CNC[C@@H]1C2
InChIInChI=1S/C6H9NO/c8-6-4-1-5(6)3-7-2-4/h4-5,7H,1-3H2/t4-,5-/m0/s1
InChIKeyFVNUZDIUQQCLJT-WHFBIAKZSA-N
XLogP-0.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one (CID 98137974) is (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one is O=C1[C@@H]2CNC[C@@H]1C2.
What is the InChIKey of (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one?
The InChIKey is FVNUZDIUQQCLJT-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-4-1-5(6)3-7-2-4/h4-5,7H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one?
(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one has a molecular weight of 111.14 g/mol, XLogP of -0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-azabicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 98137974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).