2,5-dioxopyrrolidin-1-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 152016
• Molecular Formular: C11H16N2O6
• Molecular Mass: 272.25454
• Monoisotopic Mass: 272.10083624
• SMILES: CC(C)(C)OC(=O)NCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O6/c1-11(2,3)18-10(17)12-6-9(16)19-13-7(14)4-5-8(13)15/h4-6H2,1-3H3,(H,12,17)
• InChIKey: LJCWRJYVPJJTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: Boc-glycine N-hydroxysuccinimide ester; Boc-Gly-OSu; Boc-甘氨酸-N-羟基琥珀酰亚胺酯

Database IDs

• CAS Number: 3392-07-2
• EC Number: 222-230-2
• MDL Number: MFCD00042761
• Beilstein Number: 1549242
• PubChem SID: 24849416; 162246162
• PubChem CID: 76926

CALCULATED PROPERTIES

• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.087459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2857928
• LogD (pH = 7.4): -0.28579357
• Log P: -0.28579277
• Molar Refractivity: 61.4302 cm^3
• Polarizability: 24.466213 Å^3

PROPERTIES

Physical Property

• Melting Point: 165-167 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (T)
• Ignition Residue: ≤0.05%
• Empirical Formula (Hill Notation): C11H16N2O6

DETAILS

Sigma Aldrich - 15423

Packaging
5, 25 g in poly bottle