(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane

C16H19NO2 — CID 58878536

IUPAC(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane
SMILESc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)c2ccoc2c1
InChIInChI=1S/C16H19NO2/c1-3-11-9-13(10-12(4-1)17-11)19-16-6-2-5-15-14(16)7-8-18-15/h2,5-8,11-13,17H,1,3-4,9-10H2/t11-,12+,13?
InChIKeyJURLKUVAURYOOQ-FUNVUKJBSA-N
MW257.33 g/mol
LogP3.48
Rot. Bonds2

About (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane

(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 58878536) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane
PubChem CID58878536
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane
SMILESc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)c2ccoc2c1
InChIInChI=1S/C16H19NO2/c1-3-11-9-13(10-12(4-1)17-11)19-16-6-2-5-15-14(16)7-8-18-15/h2,5-8,11-13,17H,1,3-4,9-10H2/t11-,12+,13?
InChIKeyJURLKUVAURYOOQ-FUNVUKJBSA-N
XLogP3.48
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane (CID 58878536) is (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane is c1cc(OC2C[C@H]3CCC[C@@H](C2)N3)c2ccoc2c1.
What is the InChIKey of (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is JURLKUVAURYOOQ-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-11-9-13(10-12(4-1)17-11)19-16-6-2-5-15-14(16)7-8-18-15/h2,5-8,11-13,17H,1,3-4,9-10H2/t11-,12+,13?.
What are the key properties of (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane?
(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 257.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58878536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).