(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane

C21H25NO2 — CID 73352606

IUPAC(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane
SMILESCOc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1c1ccccc1
InChIInChI=1S/C21H25NO2/c1-23-19-10-6-5-9-18(19)15-24-21-17-11-13-22(14-12-17)20(21)16-7-3-2-4-8-16/h2-10,17,20-21H,11-15H2,1H3/t20-,21-/m0/s1
InChIKeyVXSIGVYNQDLODQ-SFTDATJTSA-N
MW323.44 g/mol
LogP4.05
Rot. Bonds5

About (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane

(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane (PubChem CID 73352606) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane
PubChem CID73352606
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane
SMILESCOc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1c1ccccc1
InChIInChI=1S/C21H25NO2/c1-23-19-10-6-5-9-18(19)15-24-21-17-11-13-22(14-12-17)20(21)16-7-3-2-4-8-16/h2-10,17,20-21H,11-15H2,1H3/t20-,21-/m0/s1
InChIKeyVXSIGVYNQDLODQ-SFTDATJTSA-N
XLogP4.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2326
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1-[2-(Allyloxy)benzyl]-4-benzylpiperidine
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2-Benzhydryl-3-(3-methoxy-5-methyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
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2-Benzhydryl-3-(3,5-dimethoxy-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797439
2-Benzhydryl-3-(3-methoxy-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797477
2-[2-(4-Benzyl-phenoxy)-ethyl]-2-aza-bicyclo[2.2.2]oct-5-ene
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3-MeO-PCMo
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane (CID 73352606) is (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane is COc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane?
The InChIKey is VXSIGVYNQDLODQ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25NO2/c1-23-19-10-6-5-9-18(19)15-24-21-17-11-13-22(14-12-17)20(21)16-7-3-2-4-8-16/h2-10,17,20-21H,11-15H2,1H3/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane?
(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane has a molecular weight of 323.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 73352606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).