3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 309962
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(onc1c1ccccc1)[C@H]1NCCC1
• Canonical SMILES: C1CN[C@@H](C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10/h1-3,5-6,10,13H,4,7-8H2/t10-/m0/s1
• InChIKey: RJBMVNYIOPXWKS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-phenyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-phenyl-5-[(2S)-2-pyrrolidinyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21364411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3839458
• LogD (pH = 7.4): 1.3502028
• Log P: 2.389172
• Molar Refractivity: 71.9465 cm^3
• Polarizability: 23.875177 Å^3
• Polar Surface Area: 50.95 Å^2