(3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 243126
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1c(noc1CN1C[C@@H](CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C13H15N3O2/c17-11-6-7-16(8-11)9-12-14-13(15-18-12)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m1/s1
• InChIKey: FQHRNVUXCKTULP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD22578596
• PubChem SID: 164299036
• PubChem CID: 71757172

CALCULATED PROPERTIES

• Acid pKa: 14.846469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13403867
• LogD (pH = 7.4): 1.3239654
• Log P: 1.515638
• Molar Refractivity: 78.8138 cm^3
• Polarizability: 26.338297 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%