5-ethyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride

• ChemBase ID: 263758
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: n1c(noc1CC)CN1CC2C(C1)CNC2.Cl.Cl
• Canonical SMILES: CCc1onc(n1)CN1CC2C(C1)CNC2.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c1-2-11-13-10(14-16-11)7-15-5-8-3-12-4-9(8)6-15;;/h8-9,12H,2-7H2,1H3;2*1H
• InChIKey: FAASUPIOSAMBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride
• IUPAC Traditional name: 5-ethyl-3-{hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride
• Synonyms: 5-ethyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride

Database IDs

• MDL Number: MFCD18483149
• PubChem SID: 164319668
• PubChem CID: 54592525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2468898
• LogD (pH = 7.4): -3.003401
• Log P: 0.27060267
• Molar Refractivity: 62.1099 cm^3
• Polarizability: 23.539286 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%