N-tert-butyl-2-(2-chloroacetamido)acetamide

• ChemBase ID: 260742
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(NC(C)(C)C)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C8H15ClN2O2/c1-8(2,3)11-7(13)5-10-6(12)4-9/h4-5H2,1-3H3,(H,10,12)(H,11,13)
• InChIKey: WUZSQJRRNZQDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(2-chloroacetamido)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(2-chloroacetamido)acetamide
• Synonyms: N-tert-butyl-2-(2-chloroacetamido)acetamide

Database IDs

• MDL Number: MFCD16487511
• PubChem SID: 164316652
• PubChem CID: 71683824

CALCULATED PROPERTIES

• Acid pKa: 10.639008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.32059485
• LogD (pH = 7.4): -0.3208139
• Log P: -0.32059205
• Molar Refractivity: 50.7249 cm^3
• Polarizability: 19.799347 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%