tert-butyl N-({4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]phenyl}methyl)carbamate

• ChemBase ID: 800378
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N(C(=O)OC(C)(C)C)Cc1ccc(cc1)c1occ(n1)CO
• Canonical SMILES: OCc1coc(n1)c1ccc(cc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)17-8-11-4-6-12(7-5-11)14-18-13(9-19)10-21-14/h4-7,10,19H,8-9H2,1-3H3,(H,17,20)
• InChIKey: JYZTZMUAERUOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]phenyl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]phenyl}methyl)carbamate
• Synonyms: [4-(4-Hydroxymethyl-oxazol-2-yl)-benzyl]-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 886363-38-8

CALCULATED PROPERTIES

• Acid pKa: 13.569779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8718948
• LogD (pH = 7.4): 1.8718951
• Log P: 1.8718954
• Molar Refractivity: 91.5091 cm^3
• Polarizability: 32.001026 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%