3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane

C13H25NO3 — CID 66391359

IUPAC3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCCOC(CCN1CC2CCC(C1)O2)OCC
InChIInChI=1S/C13H25NO3/c1-3-15-13(16-4-2)7-8-14-9-11-5-6-12(10-14)17-11/h11-13H,3-10H2,1-2H3
InChIKeyCAALGWYVIWICJH-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.64
Rot. Bonds7

About 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66391359) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66391359
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCCOC(CCN1CC2CCC(C1)O2)OCC
InChIInChI=1S/C13H25NO3/c1-3-15-13(16-4-2)7-8-14-9-11-5-6-12(10-14)17-11/h11-13H,3-10H2,1-2H3
InChIKeyCAALGWYVIWICJH-UHFFFAOYSA-N
XLogP1.64
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Hexyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 17965845
3-Propyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 57640040
3-(2,2-Dimethoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66392136
3-(2-Propan-2-yloxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 89027255
3-(2-Methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 89036631
3-(2-Ethoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 90160106
3-[(2S)-3-methoxy-2-methylpropyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 121401098
3,3-Dimethyl-8-oxa-3-azoniabicyclo[3.2.1]octane
CID 123245460
3-Butyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 127386338
(1R,5R)-3-propyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 132228262
(1S,5S)-3-propyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 132228369
(1S,5S)-3-butyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 141326894

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66391359) is 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane is CCOC(CCN1CC2CCC(C1)O2)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is CAALGWYVIWICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-15-13(16-4-2)7-8-14-9-11-5-6-12(10-14)17-11/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 243.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66391359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).