tert-butyl N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamate

• ChemBase ID: 243258
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: c1(c(onc1CC)C)NC(=O)OC(C)(C)C
• Canonical SMILES: CCc1noc(c1NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H18N2O3/c1-6-8-9(7(2)16-13-8)12-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,14)
• InChIKey: XNLXAFGKZVZBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamate
• Synonyms: tert-butyl N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamate

Database IDs

• MDL Number: MFCD22578630
• PubChem SID: 164299168
• PubChem CID: 71757207

CALCULATED PROPERTIES

• Acid pKa: 11.546157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2802093
• LogD (pH = 7.4): 2.28019
• Log P: 2.2802198
• Molar Refractivity: 62.1603 cm^3
• Polarizability: 22.8312 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%