tert-butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate

• ChemBase ID: 286752
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: O=C1CC[C@@H](CO)N1C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h7,12H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: NYYVBJAPYGKIEN-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate
• Synonyms: Boc-L-Pyroglutaminol

Database IDs

• CAS Number: 81658-25-5
• PubChem SID: 180672283
• PubChem CID: 11053046

CALCULATED PROPERTIES

• Log P: 0.45191485
• Molar Refractivity: 53.2155 cm^3
• Polarizability: 21.102367 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.070411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45191485
• LogD (pH = 7.4): 0.45191485

PROPERTIES

Product Information

• Purity: 95+%