9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane

C13H23NO2 — CID 71027107

IUPAC9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane
SMILESCC1OC(CC2CC3CCCC(C2)N3C)O1
InChIInChI=1S/C13H23NO2/c1-9-15-13(16-9)8-10-6-11-4-3-5-12(7-10)14(11)2/h9-13H,3-8H2,1-2H3
InChIKeyJJKAUGVORJXXJP-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds2

About 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane

9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane (PubChem CID 71027107) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane
PubChem CID71027107
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane
SMILESCC1OC(CC2CC3CCCC(C2)N3C)O1
InChIInChI=1S/C13H23NO2/c1-9-15-13(16-9)8-10-6-11-4-3-5-12(7-10)14(11)2/h9-13H,3-8H2,1-2H3
InChIKeyJJKAUGVORJXXJP-UHFFFAOYSA-N
XLogP2.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane (CID 71027107) is 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane is CC1OC(CC2CC3CCCC(C2)N3C)O1.
What is the InChIKey of 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane?
The InChIKey is JJKAUGVORJXXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9-15-13(16-9)8-10-6-11-4-3-5-12(7-10)14(11)2/h9-13H,3-8H2,1-2H3.
What are the key properties of 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane?
9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane has a molecular weight of 225.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 71027107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).