3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane

C18H23NO3 — CID 57485145

IUPAC3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESC1=C(OC2CC3CCCC(C2)N3)OC(Cc2ccccc2)O1
InChIInChI=1S/C18H23NO3/c1-2-5-13(6-3-1)9-17-20-12-18(22-17)21-16-10-14-7-4-8-15(11-16)19-14/h1-3,5-6,12,14-17,19H,4,7-11H2
InChIKeyGEZXODMEEYOSIK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.09
Rot. Bonds4

About 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane

3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 57485145) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane
PubChem CID57485145
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESC1=C(OC2CC3CCCC(C2)N3)OC(Cc2ccccc2)O1
InChIInChI=1S/C18H23NO3/c1-2-5-13(6-3-1)9-17-20-12-18(22-17)21-16-10-14-7-4-8-15(11-16)19-14/h1-3,5-6,12,14-17,19H,4,7-11H2
InChIKeyGEZXODMEEYOSIK-UHFFFAOYSA-N
XLogP3.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane (CID 57485145) is 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane is C1=C(OC2CC3CCCC(C2)N3)OC(Cc2ccccc2)O1.
What is the InChIKey of 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is GEZXODMEEYOSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-5-13(6-3-1)9-17-20-12-18(22-17)21-16-10-14-7-4-8-15(11-16)19-14/h1-3,5-6,12,14-17,19H,4,7-11H2.
What are the key properties of 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane?
3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 301.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 57485145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).