(1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane

C9H15NO2 — CID 102239874

IUPAC(1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane
SMILESCOC[C@]12O[C@H]1CN1CCC[C@H]12
InChIInChI=1S/C9H15NO2/c1-11-6-9-7-3-2-4-10(7)5-8(9)12-9/h7-8H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyKLYKJOPFNDDFNE-XHNCKOQMSA-N
MW169.22 g/mol
LogP0.25
Rot. Bonds2

About (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane

(1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane (PubChem CID 102239874) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane.

Molecular Properties

Compound Name(1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane
PubChem CID102239874
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane
SMILESCOC[C@]12O[C@H]1CN1CCC[C@H]12
InChIInChI=1S/C9H15NO2/c1-11-6-9-7-3-2-4-10(7)5-8(9)12-9/h7-8H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyKLYKJOPFNDDFNE-XHNCKOQMSA-N
XLogP0.25
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Subulacine
CID 14110209
[(1R,2S,4S)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-2-yl]methanol
CID 130978534
6b-(Methoxymethyl)hexahydro-2h-oxireno[a]pyrrolizine
CID 259732
{Hexahydro-1AH-oxireno[2,3-A]pyrrolizin-6B-YL}methanol
CID 276552
[(1S,2S,4S)-6-oxido-3-oxa-6-azoniatricyclo[4.3.0.02,4]nonan-2-yl]methanol
CID 177930325
1beta,2beta-Epoxy-7-hydroxy-1alpha-methoxymethyl-8alpha-pyrrolizidine
CID 91753263
Isomer of 1beta,2beta-Epoxy-1alpha-hydroxymethyl-8alpha-pyrrolizidine
CID 91753271
(1S,3S,4S,6S,7S)-1-ethyl-7-methoxy-5,6-dimethyl-3-tritio-2-oxa-5-azabicyclo[2.2.1]heptane
CID 89577802
(1R,3S,4S,6S,7S)-3,5,6-trimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 89577811
(1R,3S,4S,7S)-3,5,6-trimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 173509957
(1R,3S,4S,6R,7S)-3,5,6-trimethyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 89577807
[(1S,2R,4S)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-2-yl]methanol
CID 101543950

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane?
The IUPAC name of (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane (CID 102239874) is (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane.
What is the SMILES notation for (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane?
The canonical SMILES for (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane is COC[C@]12O[C@H]1CN1CCC[C@H]12.
What is the InChIKey of (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane?
The InChIKey is KLYKJOPFNDDFNE-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H15NO2/c1-11-6-9-7-3-2-4-10(7)5-8(9)12-9/h7-8H,2-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane?
(1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane has a molecular weight of 169.22 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-(methoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonane is sourced from PubChem (CID 102239874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).