tert-butyl 2-hydroxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]acetate

• ChemBase ID: 180024
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C([C@H]1NC[C@@H](C1)O)(O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(C(=O)OC(C)(C)C)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)8(13)7-4-6(12)5-11-7/h6-8,11-13H,4-5H2,1-3H3/t6-,7+,8?/m1/s1
• InChIKey: JXBWSHKSYMDRLN-KVARREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-hydroxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]acetate
• IUPAC Traditional name: tert-butyl 2-hydroxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]acetate
• Synonyms: Boc-Trans-4-Hydroxy-L-Prolinol

Database IDs

• CAS Number: 61478-26-0
• PubChem SID: 164235934
• PubChem CID: 44782647

CALCULATED PROPERTIES

• Acid pKa: 12.131485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7343357
• LogD (pH = 7.4): -2.297653
• Log P: -0.67532027
• Molar Refractivity: 53.9194 cm^3
• Polarizability: 22.009537 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%