3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole

• ChemBase ID: 125580
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: Cc1noc(c1)[C@@H]1CCCN1C
• Canonical SMILES: CN1CCC[C@H]1c1onc(c1)C
• InChI: InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
• InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
• IUPAC Traditional name: 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
• Synonyms: ABT-418

Database IDs

• CAS Number: 147402-53-7
• PubChem SID: 162219930
• PubChem CID: 119380
• CHEMBL: 274525
• Chemspider ID: 106627
• Wikipedia Title: ABT-418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9287518
• LogD (pH = 7.4): -0.15744549
• Log P: 0.7961238
• Molar Refractivity: 47.7229 cm^3
• Polarizability: 18.074957 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true