(3S,5S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 172898
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: C1(=O)[C@H](C[C@H](N1Cc1ccc(cc1)OC)c1cccnc1)O
• Canonical SMILES: COc1ccc(cc1)CN1[C@@H](C[C@@H](C1=O)O)c1cccnc1
• InChI: InChI=1S/C17H18N2O3/c1-22-14-6-4-12(5-7-14)11-19-15(9-16(20)17(19)21)13-3-2-8-18-10-13/h2-8,10,15-16,20H,9,11H2,1H3/t15-,16-/m0/s1
• InChIKey: XDEXOPAHDVOGIA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: (3S,5S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: (3R,5R)-rel-3-Hydroxy-1-[(4-methoxyphenyl)methyl]-5-(3-pyridinyl)-2-pyrrolidinone; cis-1-(4-Methoxybenzyl)-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinone

Database IDs

• CAS Number: 359436-86-5
• PubChem SID: 164228808
• PubChem CID: 51615151

CALCULATED PROPERTIES

• Acid pKa: 13.10459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76508754
• LogD (pH = 7.4): 0.8326242
• Log P: 0.83357644
• Molar Refractivity: 81.8049 cm^3
• Polarizability: 31.844397 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pink Oil