1,2-dibenzyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52609
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: [C@H]1(C[C@@H](CN1C(=O)OCc1ccccc1)O)C(=O)OCc1ccccc1
• Canonical SMILES: O[C@@H]1CN([C@@H](C1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2/t17-,18-/m0/s1
• InChIKey: XHKMBFDLCAZWCR-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibenzyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dibenzyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4S)-dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 132592-07-5
• MDL Number: MFCD12963553
• PubChem SID: 162057372
• PubChem CID: 13606095

CALCULATED PROPERTIES

• Acid pKa: 14.790253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5792346
• LogD (pH = 7.4): 2.5792346
• Log P: 2.5792346
• Molar Refractivity: 94.566 cm^3
• Polarizability: 37.218964 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%