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

• ChemBase ID: 241768
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C(=O)(NC(C(Cc1ccccc1)O)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(Cc1ccccc1)O)C
• InChI: InChI=1S/C15H23NO3/c1-11(16-14(18)19-15(2,3)4)13(17)10-12-8-6-5-7-9-12/h5-9,11,13,17H,10H2,1-4H3,(H,16,18)
• InChIKey: PYPYJCKGJSFJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565917
• PubChem SID: 164297678
• PubChem CID: 71756867

CALCULATED PROPERTIES

• Acid pKa: 14.238408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.666013
• LogD (pH = 7.4): 2.6660128
• Log P: 2.666013
• Molar Refractivity: 74.5407 cm^3
• Polarizability: 29.420294 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%