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

• ChemBase ID: 304395
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1cccc(c1)/C=C/C(=O)N1CCCC1NC(=O)[C@H](CC)C
• Canonical SMILES: CC[C@@H](C(=O)NC1CCCN1C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16?/m0/s1
• InChIKey: KZAOEMMZRGEBST-HZXYYIDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-N-{1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl}butanamide
• IUPAC Traditional name: (2S)-2-methyl-N-{1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl}butanamide
• Synonyms: Roxburghiline; Odorine

Database IDs

• CAS Number: 72755-20-5

CALCULATED PROPERTIES

• Acid pKa: 13.177219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.989423
• LogD (pH = 7.4): 2.9894228
• Log P: 2.9894235
• Molar Refractivity: 88.2605 cm^3
• Polarizability: 33.9459 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0