tert-butyl N-[2-methyl-4-(1,2,4-oxadiazol-5-yl)butan-2-yl]carbamate

• ChemBase ID: 279414
• Molecular Formular: C12H21N3O3
• Molecular Mass: 255.31344
• Monoisotopic Mass: 255.15829155
• SMILES: n1c(onc1)CCC(NC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(CCc1ncno1)(C)C
• InChI: InChI=1S/C12H21N3O3/c1-11(2,3)17-10(16)15-12(4,5)7-6-9-13-8-14-18-9/h8H,6-7H2,1-5H3,(H,15,16)
• InChIKey: DXAMISMCGAZTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441539
• PubChem SID: 164335324
• PubChem CID: 54595277

CALCULATED PROPERTIES

• Acid pKa: 14.127826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5651295
• LogD (pH = 7.4): 1.5651294
• Log P: 1.5651295
• Molar Refractivity: 67.8589 cm^3
• Polarizability: 25.816278 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%