methyl (2R)-2-(benzyloxy)propanoate

• ChemBase ID: 173381
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)([C@H](OCc1ccccc1)C)OC
• Canonical SMILES: COC(=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C11H14O3/c1-9(11(12)13-2)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m1/s1
• InChIKey: VYUWVGDHZQNXOP-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(benzyloxy)propanoate
• IUPAC Traditional name: methyl (2R)-2-(benzyloxy)propanoate
• Synonyms: (2R)-2-(Phenylmethoxy)propanoic Acid Methyl Ester; (R)-2-Benzyloxypropionic Acid Methyl Ester; Methyl (R)-2-(Benzyloxy)propionate

Database IDs

• CAS Number: 115458-99-6
• PubChem SID: 164229291
• PubChem CID: 12692226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0416641
• LogD (pH = 7.4): 2.0416641
• Log P: 2.0416641
• Molar Refractivity: 52.9727 cm^3
• Polarizability: 20.988625 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M292800

Used in the process for preparation of optically active 2-hydroxypropoxyaniline derivatives as intermediates for Levofloxacin via enzymic or microbial stereoselective hydrolysis of racemic lactic acid ester.