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

• ChemBase ID: 53238
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1cccc(c1)Cc1nnc(o1)[C@@H]1CCCN1
• Canonical SMILES: C1CN[C@@H](C1)c1nnc(o1)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O/c1-2-5-10(6-3-1)9-12-15-16-13(17-12)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2/t11-/m0/s1
• InChIKey: HDVKEUGTTJQQPZ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14708251
• PubChem SID: 162058001
• PubChem CID: 49758015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3402292
• LogD (pH = 7.4): 0.39407682
• Log P: 1.1613591
• Molar Refractivity: 66.0075 cm^3
• Polarizability: 24.94927 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%