1-tert-butyl 2-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase ID: 70861
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(=O)([C@H]1N(CC[C@H]1O)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8+/m1/s1
• InChIKey: SVSSZFBZFUSINI-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
• Synonyms: Boc-cis-hydroxyproline methyl ester; (2S,4S)-1-tert-Butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 102195-79-9
• MDL Number: MFCD00237541
• PubChem SID: 162036569
• PubChem CID: 10988545

CALCULATED PROPERTIES

• Acid pKa: 14.272001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18424809
• LogD (pH = 7.4): 0.18424803
• Log P: 0.18424809
• Molar Refractivity: 59.1464 cm^3
• Polarizability: 23.672804 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%