(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one

C15H19NO — CID 10036798

IUPAC(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H19NO/c17-15-13-7-4-8-14(15)11-16(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+
InChIKeyTWCUMUDCNSLOTN-OKILXGFUSA-N
MW229.32 g/mol
LogP2.49
Rot. Bonds2

About (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one

(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 10036798) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID10036798
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H19NO/c17-15-13-7-4-8-14(15)11-16(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+
InChIKeyTWCUMUDCNSLOTN-OKILXGFUSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(1S,5S)-7-benzyl-2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-9-one
CID 98120616
(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
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
CID 98010274
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one (CID 10036798) is (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one is O=C1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is TWCUMUDCNSLOTN-OKILXGFUSA-N. The full InChI is InChI=1S/C15H19NO/c17-15-13-7-4-8-14(15)11-16(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+.
What are the key properties of (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one?
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 229.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 10036798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).