tert-butyl 2-[(butan-2-yl)amino]acetate

• ChemBase ID: 241992
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: C(=O)(OC(C)(C)C)CNC(CC)C
• Canonical SMILES: CCC(NCC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H21NO2/c1-6-8(2)11-7-9(12)13-10(3,4)5/h8,11H,6-7H2,1-5H3
• InChIKey: LNIUBWCOBIFOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(butan-2-yl)amino]acetate
• IUPAC Traditional name: tert-butyl 2-(sec-butylamino)acetate
• Synonyms: tert-butyl 2-[(butan-2-yl)amino]acetate

Database IDs

• MDL Number: MFCD12148589
• PubChem SID: 164297902
• PubChem CID: 54042543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49322772
• LogD (pH = 7.4): 1.6895542
• Log P: 1.7808639
• Molar Refractivity: 53.0441 cm^3
• Polarizability: 21.43788 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%