3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane

C13H25NO2 — CID 166567360

IUPAC3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane
SMILESCOCCN1CC2CC(C1)C2OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-13(2,3)16-12-10-7-11(12)9-14(8-10)5-6-15-4/h10-12H,5-9H2,1-4H3
InChIKeyLXPSHGKGNOVSDI-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.77
Rot. Bonds4

About 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane

3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane (PubChem CID 166567360) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane
PubChem CID166567360
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane
SMILESCOCCN1CC2CC(C1)C2OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-13(2,3)16-12-10-7-11(12)9-14(8-10)5-6-15-4/h10-12H,5-9H2,1-4H3
InChIKeyLXPSHGKGNOVSDI-UHFFFAOYSA-N
XLogP1.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane (CID 166567360) is 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane is COCCN1CC2CC(C1)C2OC(C)(C)C.
What is the InChIKey of 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane?
The InChIKey is LXPSHGKGNOVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)16-12-10-7-11(12)9-14(8-10)5-6-15-4/h10-12H,5-9H2,1-4H3.
What are the key properties of 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane?
3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane has a molecular weight of 227.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-[(2-methylpropan-2-yl)oxy]-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 166567360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).