tert-butyl N-(4-oxo-4-phenylbutyl)carbamate

• ChemBase ID: 795879
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N(C(=O)OC(C)(C)C)CCCC(=O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=O)c1ccccc1
• InChI: InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-11-7-10-13(17)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18)
• InChIKey: BAEFUAYRWLKGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-oxo-4-phenylbutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-oxo-4-phenylbutyl)carbamate
• Synonyms: tert-Butyl (4-oxo-4-phenylbutyl)carbaMate

Database IDs

• CAS Number: 116437-41-3

CALCULATED PROPERTIES

• Acid pKa: 15.499344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6245348
• LogD (pH = 7.4): 2.6245348
• Log P: 2.6245348
• Molar Refractivity: 74.1479 cm^3
• Polarizability: 28.854939 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%