benzyl 2-(tert-butylamino)acetate

• ChemBase ID: 81549
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N(CC(=O)OCc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(CNC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)14-9-12(15)16-10-11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3
• InChIKey: WGJVYWVEWCTCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(tert-butylamino)acetate
• IUPAC Traditional name: benzyl 2-(tert-butylamino)acetate
• Synonyms: benzyl 2-(tert-butylamino)acetate

Database IDs

• MDL Number: MFCD00239221
• PubChem SID: 162068668
• PubChem CID: 2777442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9742238
• LogD (pH = 7.4): 2.1282032
• Log P: 2.2094316
• Molar Refractivity: 63.9653 cm^3
• Polarizability: 25.508543 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true