methyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 82985
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: N(C(=O)OC(C)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-5-6(10)12-4/h5H2,1-4H3,(H,9,11)
• InChIKey: PHUZOEOLWIHIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: Methyl [(tert-butoxycarbonyl)amino]acetate; N-(tert-Butoxycarbonyl)glycine methyl ester; Glycine methyl ester, N-BOC protected; N-(tert-Butoxycarbonyl)glycine methyl ester; Boc-Glycine methyl ester; N-(叔丁氧基羰基)甘氨酸甲酯

Database IDs

• CAS Number: 31954-27-5
• MDL Number: MFCD00038267
• PubChem SID: 162070104; 24870299
• PubChem CID: 637609

CALCULATED PROPERTIES

• Acid pKa: 13.462935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4905159
• LogD (pH = 7.4): 0.49051556
• Log P: 0.4905159
• Molar Refractivity: 45.6455 cm^3
• Polarizability: 18.232151 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190 °C(lit.); 190°C
• Flash Point: 109 °C; 109°C; 228 °F
• Density: 1.079 g/mL at 25 °C; 1.28
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)3COCONHCH2CO2CH3

DETAILS

Sigma Aldrich - 465674

Packaging
5, 25 mL in glass bottle