tert-butyl N-(1,2,4-oxadiazol-3-yl)carbamate

• ChemBase ID: 243229
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: c1(ncon1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nocn1
• InChI: InChI=1S/C7H11N3O3/c1-7(2,3)13-6(11)9-5-8-4-12-10-5/h4H,1-3H3,(H,9,10,11)
• InChIKey: REWQNYFPXZTNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628356
• PubChem SID: 164299139
• PubChem CID: 22014528

CALCULATED PROPERTIES

• Acid pKa: 13.182453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2410188
• LogD (pH = 7.4): 1.241018
• Log P: 1.2410188
• Molar Refractivity: 46.9123 cm^3
• Polarizability: 16.706257 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%