(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine

C13H23NO2 — CID 24751194

IUPAC(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
SMILESCOCC[C@H]1C[C@H]2C[C@H](/C1=N/OC)C2(C)C
InChIInChI=1S/C13H23NO2/c1-13(2)10-7-9(5-6-15-3)12(14-16-4)11(13)8-10/h9-11H,5-8H2,1-4H3/b14-12+/t9-,10-,11+/m0/s1
InChIKeyHGUPBIJCAYKKER-MTBNRICRSA-N
MW225.33 g/mol
LogP2.71
Rot. Bonds4

About (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine

(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine (PubChem CID 24751194) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine.

Molecular Properties

Compound Name(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
PubChem CID24751194
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
SMILESCOCC[C@H]1C[C@H]2C[C@H](/C1=N/OC)C2(C)C
InChIInChI=1S/C13H23NO2/c1-13(2)10-7-9(5-6-15-3)12(14-16-4)11(13)8-10/h9-11H,5-8H2,1-4H3/b14-12+/t9-,10-,11+/m0/s1
InChIKeyHGUPBIJCAYKKER-MTBNRICRSA-N
XLogP2.71
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The IUPAC name of (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine (CID 24751194) is (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine.
What is the SMILES notation for (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The canonical SMILES for (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine is COCC[C@H]1C[C@H]2C[C@H](/C1=N/OC)C2(C)C.
What is the InChIKey of (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The InChIKey is HGUPBIJCAYKKER-MTBNRICRSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2)10-7-9(5-6-15-3)12(14-16-4)11(13)8-10/h9-11H,5-8H2,1-4H3/b14-12+/t9-,10-,11+/m0/s1.
What are the key properties of (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine has a molecular weight of 225.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine is sourced from PubChem (CID 24751194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).