tert-butyl N-(1-oxo-3-phenylpropan-2-yl)carbamate

• ChemBase ID: 40545
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(NC(C=O)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=CC(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)
• InChIKey: ZJTYRNPLVNMVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-oxo-3-phenylpropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-oxo-3-phenylpropan-2-yl)carbamate
• Synonyms: tert-Butyl N-(1-benzyl-2-oxoethyl)carbamate

Database IDs

• CAS Number: 98818-36-1; 103127-53-3
• MDL Number: MFCD03425726
• PubChem SID: 162045308
• PubChem CID: 546317

CALCULATED PROPERTIES

• Acid pKa: 13.848957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.411096
• LogD (pH = 7.4): 2.411096
• Log P: 2.411096
• Molar Refractivity: 69.0639 cm^3
• Polarizability: 27.034893 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%