benzyl (2R)-3-(dibenzylamino)-2-fluoro(1,2,3-13C3)propanoate

• ChemBase ID: 161500
• Molecular Formular: C24H24FNO2
• Molecular Mass: 380.42922771
• Monoisotopic Mass: 380.18917175
• SMILES: c1ccc(cc1)CN(Cc1ccccc1)[13CH2][13C@H]([13C](=O)OCc1ccccc1)F
• Canonical SMILES: O=[13C]([13C@@H]([13CH2]N(Cc1ccccc1)Cc1ccccc1)F)OCc1ccccc1
• InChI: InChI=1S/C24H24FNO2/c25-23(24(27)28-19-22-14-8-3-9-15-22)18-26(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,23H,16-19H2/t23-/m1/s1/i18+1,23+1,24+1
• InChIKey: LWZWKAWTHAMCLH-LTEZOHICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-3-(dibenzylamino)-2-fluoro(1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: benzyl (2R)-3-(dibenzylamino)-2-fluoro(1,2,3-^1^3C₃)propanoate
• Synonyms: 3-[Bis(phenylmethyl)amino]-2-fluoro-propanoic Acid-13C3 Phenylmethyl Ester; Benzyl (2R)-3-N,N-Dibenzylamino-2-fluoropropanoate-13C3

Database IDs

• PubChem SID: 162255635
• PubChem CID: 45038267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8095732
• LogD (pH = 7.4): 5.2290196
• Log P: 5.400412
• Molar Refractivity: 109.0251 cm^3
• Polarizability: 42.53534 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil