(3S)-1-[3-(aminomethyl)-1,2,4-oxadiazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 33454
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: c1(nc(no1)CN)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: NCc1noc(n1)C(=O)N1CC[C@@H](C1)O
• InChI: InChI=1S/C8H12N4O3/c9-3-6-10-7(15-11-6)8(14)12-2-1-5(13)4-12/h5,13H,1-4,9H2/t5-/m0/s1
• InChIKey: WYRDQLSPXCATMA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[3-(aminomethyl)-1,2,4-oxadiazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[3-(aminomethyl)-1,2,4-oxadiazole-5-carbonyl]pyrrolidin-3-ol
• Synonyms: (3S)-1-{[3-(Aminomethyl)-1,2,4-oxadiazol-5-yl]-carbonyl}pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD12026798
• PubChem SID: 160996761
• PubChem CID: 25219213

CALCULATED PROPERTIES

• Acid pKa: 14.826692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.325666
• LogD (pH = 7.4): -1.8805159
• Log P: -1.6923267
• Molar Refractivity: 51.8661 cm^3
• Polarizability: 19.098495 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false