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

• ChemBase ID: 287504
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: O=C(OCC)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-5-13-7(11)6-10-8(12)14-9(2,3)4/h5-6H2,1-4H3,(H,10,12)
• InChIKey: CNIBHMMDDXGDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: Ethyl 2-((tert-butoxycarbonyl)amino)acetate; TERT-BUTOXYCARBONYLAMINO-ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 14719-37-0
• PubChem SID: 180673035
• PubChem CID: 357729

CALCULATED PROPERTIES

• Acid pKa: 13.55111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84732383
• LogD (pH = 7.4): 0.8473236
• Log P: 0.84732383
• Molar Refractivity: 50.3941 cm^3
• Polarizability: 20.054482 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%