(2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide

• ChemBase ID: 304403
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1cccc(c1)/C=C/C(=O)N1CCC[C@@H]1NC(=O)[C@@](CC)(C)O
• Canonical SMILES: CC[C@@](C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)(O)C
• InChI: InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18+/m1/s1
• InChIKey: ZSSIVXBCHJDPDR-IHUUNXMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide
• IUPAC Traditional name: (2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide
• Synonyms: Odorinol

Database IDs

• CAS Number: 72755-22-7

CALCULATED PROPERTIES

• Acid pKa: 12.485827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0081367
• LogD (pH = 7.4): 2.008134
• Log P: 2.0081372
• Molar Refractivity: 89.8915 cm^3
• Polarizability: 34.566296 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.5