1-tert-butyl 2-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 286696
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: O=C1CC[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: YWWWGFSJHCFVOW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-Ethyl-N-Boc-pyroglutamate

Database IDs

• CAS Number: 144978-12-1
• PubChem SID: 180672227
• PubChem CID: 5461186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2748914
• LogD (pH = 7.4): 1.2748914
• Log P: 1.2748914
• Molar Refractivity: 62.6006 cm^3
• Polarizability: 24.95856 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%