9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene

C18H23NO — CID 171974612

IUPAC9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
SMILESC1=C(C2COC2)CC2CCCC1N2Cc1ccccc1
InChIInChI=1S/C18H23NO/c1-2-5-14(6-3-1)11-19-17-7-4-8-18(19)10-15(9-17)16-12-20-13-16/h1-3,5-6,9,16-18H,4,7-8,10-13H2
InChIKeyFSXFUENYMZTNQN-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.39
Rot. Bonds3

About 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171974612) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171974612
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
SMILESC1=C(C2COC2)CC2CCCC1N2Cc1ccccc1
InChIInChI=1S/C18H23NO/c1-2-5-14(6-3-1)11-19-17-7-4-8-18(19)10-15(9-17)16-12-20-13-16/h1-3,5-6,9,16-18H,4,7-8,10-13H2
InChIKeyFSXFUENYMZTNQN-UHFFFAOYSA-N
XLogP3.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
8-benzyl-3-(9H-fluoren-9-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171968591
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974375
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde
CID 171972870
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171972617
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene (CID 171974612) is 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene is C1=C(C2COC2)CC2CCCC1N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is FSXFUENYMZTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-5-14(6-3-1)11-19-17-7-4-8-18(19)10-15(9-17)16-12-20-13-16/h1-3,5-6,9,16-18H,4,7-8,10-13H2.
What are the key properties of 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 269.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171974612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).