(1R,2S)-2-(methylamino)-1-phenylpropyl 4-oxopentanoate

• ChemBase ID: 110364
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: CN[C@@H](C)[C@H](OC(=O)CCC(=O)C)c1ccccc1
• Canonical SMILES: CN[C@H]([C@@H](c1ccccc1)OC(=O)CCC(=O)C)C
• InChI: InChI=1S/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/t12-,15-/m0/s1
• InChIKey: SDERVCYTJVOPPI-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(methylamino)-1-phenylpropyl 4-oxopentanoate
• IUPAC Traditional name: (1R,2S)-2-(methylamino)-1-phenylpropyl 4-oxopentanoate
• Synonyms: L-EPHEDRINE LEVULINATE

Database IDs

• PubChem SID: 162106407
• PubChem CID: 25021608

CALCULATED PROPERTIES

• Acid pKa: 17.50942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1212473
• LogD (pH = 7.4): 0.3553779
• Log P: 1.9134485
• Molar Refractivity: 73.2832 cm^3
• Polarizability: 29.259188 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214689

MP Biomedicals Rare Chemical collection