ethyl (2S,3S)-5-oxo-3-phenylpyrrolidine-2-carboxylate

• ChemBase ID: 191370
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: [C@@H]1(NC(=O)C[C@H]1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1NC(=O)C[C@H]1c1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-2-17-13(16)12-10(8-11(15)14-12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,14,15)/t10-,12-/m0/s1
• InChIKey: MWCKXXFBEHXSLU-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S,3S)-5-oxo-3-phenylpyrrolidine-2-carboxylate
• IUPAC Traditional name: ethyl (2S,3S)-5-oxo-3-phenylpyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164247280
• PubChem CID: 714911

CALCULATED PROPERTIES

• Acid pKa: 11.156327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1118083
• LogD (pH = 7.4): 1.1117417
• Log P: 1.1118091
• Molar Refractivity: 62.1721 cm^3
• Polarizability: 24.473333 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds