tert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate

• ChemBase ID: 796785
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](CO)c1ccccc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m0/s1
• InChIKey: IBDIOGYTZBKRGI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
• Synonyms: (R)-tert-Butyl (2-hydroxy-1-phenylethyl)carbaMate

Database IDs

• CAS Number: 102089-74-7

CALCULATED PROPERTIES

• Acid pKa: 13.968376
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9607767
• LogD (pH = 7.4): 1.9607766
• Log P: 1.9607767
• Molar Refractivity: 65.3669 cm^3
• Polarizability: 25.738205 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%