tert-butyl N-{2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate

• ChemBase ID: 263523
• Molecular Formular: C11H18ClN3O3
• Molecular Mass: 275.73192
• Monoisotopic Mass: 275.10366913
• SMILES: c1(nc(on1)CCl)C(NC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: ClCc1onc(n1)C(NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C11H18ClN3O3/c1-10(2,3)17-9(16)14-11(4,5)8-13-7(6-12)18-15-8/h6H2,1-5H3,(H,14,16)
• InChIKey: LCKVJSWRLFHGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate
• Synonyms: tert-butyl N-{2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate

Database IDs

• MDL Number: MFCD13196108
• PubChem SID: 164319433
• PubChem CID: 45792362

CALCULATED PROPERTIES

• Acid pKa: 12.286989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3746355
• LogD (pH = 7.4): 2.3746305
• Log P: 2.3746355
• Molar Refractivity: 67.9323 cm^3
• Polarizability: 25.885801 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%