1-benzyl 2-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase ID: 288080
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: O=C(N1[C@@H](C(=O)OC)C[C@@H](O)C1)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@H](CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m1/s1
• InChIKey: VVKAGQHUUDRPOI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
• Synonyms: (2R,4R)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 155075-23-3
• PubChem SID: 180673611
• PubChem CID: 688410

CALCULATED PROPERTIES

• Acid pKa: 14.790254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85476154
• LogD (pH = 7.4): 0.85476154
• Log P: 0.85476154
• Molar Refractivity: 69.9534 cm^3
• Polarizability: 27.68305 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%