methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 287342
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: O=C([C@H]1N(C(=O)c2ccccc2)C[C@H](O)C1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1)O
• InChI: InChI=1S/C13H15NO4/c1-18-13(17)11-7-10(15)8-14(11)12(16)9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3/t10-,11+/m1/s1
• InChIKey: QEQGWOLBDNOSAD-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: (2S,4R)-Methyl 1-benzoyl-4-hydroxypyrrolidine-2-carboxylate

Database IDs

• CAS Number: 31560-20-0
• MDL Number: MFCD00216463
• PubChem SID: 180672873
• PubChem CID: 1476249

CALCULATED PROPERTIES

• Acid pKa: 14.794079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3651717
• LogD (pH = 7.4): 0.36517173
• Log P: 0.36517176
• Molar Refractivity: 64.3877 cm^3
• Polarizability: 24.915972 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%