tert-butyl N-[4-(4-hydroxyphenyl)oxan-4-yl]carbamate

• ChemBase ID: 278085
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(NC1(c2ccc(cc2)O)CCOCC1)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCOCC1)c1ccc(cc1)O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-15(2,3)21-14(19)17-16(8-10-20-11-9-16)12-4-6-13(18)7-5-12/h4-7,18H,8-11H2,1-3H3,(H,17,19)
• InChIKey: CJIMZRONDVTFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(4-hydroxyphenyl)oxan-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(4-hydroxyphenyl)oxan-4-yl]carbamate
• Synonyms: tert-butyl N-[4-(4-hydroxyphenyl)oxan-4-yl]carbamate

Database IDs

• MDL Number: MFCD19982497
• PubChem SID: 164333995
• PubChem CID: 53621898

CALCULATED PROPERTIES

• Acid pKa: 9.481636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.172456
• LogD (pH = 7.4): 2.1689382
• Log P: 2.172501
• Molar Refractivity: 79.7504 cm^3
• Polarizability: 31.221834 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%