tert-butyl N-[2-(3-amino-1,2,4-oxadiazol-5-yl)ethyl]carbamate

• ChemBase ID: 283206
• Molecular Formular: C9H16N4O3
• Molecular Mass: 228.24834
• Monoisotopic Mass: 228.12224039
• SMILES: n1c(noc1CCNC(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1onc(n1)N
• InChI: InChI=1S/C9H16N4O3/c1-9(2,3)15-8(14)11-5-4-6-12-7(10)13-16-6/h4-5H2,1-3H3,(H2,10,13)(H,11,14)
• InChIKey: RHWYWDPTTDBPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-amino-1,2,4-oxadiazol-5-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-amino-1,2,4-oxadiazol-5-yl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(3-amino-1,2,4-oxadiazol-5-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD20501958
• PubChem SID: 180668737
• PubChem CID: 54595676

CALCULATED PROPERTIES

• Acid pKa: 13.15574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42917654
• LogD (pH = 7.4): 0.42917594
• Log P: 0.42917666
• Molar Refractivity: 58.6933 cm^3
• Polarizability: 21.504644 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.277

Product Information

• Purity: 95%