(2S)-2-amino-1-(3-hydroxypyrrolidin-1-yl)-2-phenylethan-1-one

• ChemBase ID: 799845
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)([C@H](c1ccccc1)N)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)[C@H](c1ccccc1)N
• InChI: InChI=1S/C12H16N2O2/c13-11(9-4-2-1-3-5-9)12(16)14-7-6-10(15)8-14/h1-5,10-11,15H,6-8,13H2/t10?,11-/m0/s1
• InChIKey: SQKNAZVYDJEIIM-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-(3-hydroxypyrrolidin-1-yl)-2-phenylethan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-(3-hydroxypyrrolidin-1-yl)-2-phenylethanone
• Synonyms: (2S,3'S)-2-Amino-1-(3-hydroxy-pyrrolidin-1-yl)-2-phenyl-ethanone

CALCULATED PROPERTIES

• Acid pKa: 14.827414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.483225
• LogD (pH = 7.4): -0.80959713
• Log P: -0.31253678
• Molar Refractivity: 60.8358 cm^3
• Polarizability: 23.998344 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%