3-benzyl-3-azabicyclo[3.1.1]heptan-6-one

C13H15NO — CID 47003605

IUPAC3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
SMILESO=C1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H15NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyDXLWDHDUFRJNJZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.71
Rot. Bonds2

About 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one

3-benzyl-3-azabicyclo[3.1.1]heptan-6-one (PubChem CID 47003605) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
PubChem CID47003605
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
SMILESO=C1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H15NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyDXLWDHDUFRJNJZ-UHFFFAOYSA-N
XLogP1.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one
CID 98120616
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one?
The IUPAC name of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one (CID 47003605) is 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one?
The canonical SMILES for 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one is O=C1C2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one?
The InChIKey is DXLWDHDUFRJNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one?
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one has a molecular weight of 201.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 47003605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).