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

• ChemBase ID: 294719
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: O=C(OCC)CNC(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO4/c1-2-16-11(14)8-13-12(15)17-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
• InChIKey: HAIHOTOFCDNWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1145-81-9
• PubChem SID: 180680250
• PubChem CID: 14366

CALCULATED PROPERTIES

• Acid pKa: 13.401475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5178373
• LogD (pH = 7.4): 1.5178369
• Log P: 1.5178373
• Molar Refractivity: 61.2011 cm^3
• Polarizability: 24.074791 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%