1-tert-butyl 2-(2,5-dioxopyrrolidin-1-yl) (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 130937
• Molecular Formular: C14H20N2O6
• Molecular Mass: 312.3184
• Monoisotopic Mass: 312.13213637
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OC(C)(C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C14H20N2O6/c1-14(2,3)21-13(20)15-8-4-5-9(15)12(19)22-16-10(17)6-7-11(16)18/h9H,4-8H2,1-3H3/t9-/m1/s1
• InChIKey: DICWIJISMKZDDY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(2,5-dioxopyrrolidin-1-yl) (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(2,5-dioxopyrrolidin-1-yl) (2R)-pyrrolidine-1,2-dicarboxylate
• Synonyms: Boc-D-proline N-hydroxysuccinimide ester; Boc-D-Pro-OSu

Database IDs

• CAS Number: 102185-34-2
• MDL Number: MFCD00069687
• PubChem SID: 24891563; 162225215
• PubChem CID: 853884

CALCULATED PROPERTIES

• Acid pKa: 17.704498
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55563706
• LogD (pH = 7.4): 0.55563706
• Log P: 0.55563706
• Molar Refractivity: 73.6132 cm^3
• Polarizability: 29.208527 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C