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

• ChemBase ID: 274167
• Molecular Formular: C9H15N3O3
• Molecular Mass: 213.2337
• Monoisotopic Mass: 213.11134136
• SMILES: n1c(onc1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ncno1
• InChI: InChI=1S/C9H15N3O3/c1-9(2,3)14-8(13)10-5-4-7-11-6-12-15-7/h6H,4-5H2,1-3H3,(H,10,13)
• InChIKey: LRKPNWASHHUMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838740
• PubChem SID: 164330077
• PubChem CID: 54593050

CALCULATED PROPERTIES

• Acid pKa: 14.316541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57931656
• LogD (pH = 7.4): 0.57931656
• Log P: 0.57931656
• Molar Refractivity: 54.0469 cm^3
• Polarizability: 20.341963 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.298

Product Information

• Purity: 95%