(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene

C9H15NO — CID 167255038

IUPAC(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene
SMILESCOC[C@@H]1[C@@H]2C=C[C@@H]2CN1C
InChIInChI=1S/C9H15NO/c1-10-5-7-3-4-8(7)9(10)6-11-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyKQDSDEWYIPMNFX-IWSPIJDZSA-N
MW153.22 g/mol
LogP0.75
Rot. Bonds2

About (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene

(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene (PubChem CID 167255038) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene.

Molecular Properties

Compound Name(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene
PubChem CID167255038
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene
SMILESCOC[C@@H]1[C@@H]2C=C[C@@H]2CN1C
InChIInChI=1S/C9H15NO/c1-10-5-7-3-4-8(7)9(10)6-11-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyKQDSDEWYIPMNFX-IWSPIJDZSA-N
XLogP0.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene?
The IUPAC name of (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene (CID 167255038) is (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene.
What is the SMILES notation for (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene?
The canonical SMILES for (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene is COC[C@@H]1[C@@H]2C=C[C@@H]2CN1C.
What is the InChIKey of (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene?
The InChIKey is KQDSDEWYIPMNFX-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H15NO/c1-10-5-7-3-4-8(7)9(10)6-11-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene?
(1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene has a molecular weight of 153.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene is sourced from PubChem (CID 167255038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).