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

• ChemBase ID: 294708
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: COC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)
• InChIKey: DZYBBBYFLOPVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}acetate
• Synonyms: Methyl 2-(((benzyloxy)carbonyl)amino)acetate

Database IDs

• CAS Number: 1212-53-9
• MDL Number: MFCD00043631
• PubChem SID: 180680239
• PubChem CID: 71033

CALCULATED PROPERTIES

• Acid pKa: 13.319736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1610293
• LogD (pH = 7.4): 1.1610289
• Log P: 1.1610293
• Molar Refractivity: 56.4525 cm^3
• Polarizability: 22.243828 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%