tert-butyl N-(3-oxo-4-phenylbutan-2-yl)carbamate

• ChemBase ID: 241735
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(NC(C(=O)Cc1ccccc1)C)OC(C)(C)C
• Canonical SMILES: CC(C(=O)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO3/c1-11(16-14(18)19-15(2,3)4)13(17)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)
• InChIKey: RAOTXZXQIDCGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-oxo-4-phenylbutan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-oxo-4-phenylbutan-2-yl)carbamate
• Synonyms: tert-butyl N-(3-oxo-4-phenylbutan-2-yl)carbamate

Database IDs

• MDL Number: MFCD22565909
• PubChem SID: 164297645
• PubChem CID: 59634702

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Polar Surface Area: 55.4 Å^2
• Acid pKa: 13.871657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0773513
• LogD (pH = 7.4): 3.0773513
• Log P: 3.0773513
• Molar Refractivity: 73.6433 cm^3
• Polarizability: 28.87373 Å^3

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%