1-benzyl 2-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 131828
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: c1ccc(cc1)COC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H18N2O6/c20-14-8-9-15(21)19(14)25-16(22)13-7-4-10-18(13)17(23)24-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-/m0/s1
• InChIKey: BDNYCEKWUBRCBJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• Synonyms: Z-Pro-OSu; N-Cbz-L-proline N-hydroxysuccinimide ester; Z-L-proline hydroxysuccinimide ester; Z-Pro-OSu

Database IDs

• CAS Number: 3397-33-9
• EC Number: 222-255-9
• MDL Number: MFCD00042757
• Beilstein Number: 500781
• PubChem SID: 162226105
• PubChem CID: 853482

CALCULATED PROPERTIES

• Acid pKa: 17.704498
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2261505
• LogD (pH = 7.4): 1.2261505
• Log P: 1.2261505
• Molar Refractivity: 84.4202 cm^3
• Polarizability: 33.206535 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%