methyl 2-(2-methylpropanamido)benzoate

• ChemBase ID: 191047
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(NC(=O)C(C)C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C(C)C
• InChI: InChI=1S/C12H15NO3/c1-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16-3/h4-8H,1-3H3,(H,13,14)
• InChIKey: ZRMIWTLFLJOOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methylpropanamido)benzoate
• IUPAC Traditional name: methyl 2-(2-methylpropanamido)benzoate

Database IDs

• PubChem SID: 164246957
• PubChem CID: 829361

CALCULATED PROPERTIES

• Acid pKa: 12.339068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1079552
• LogD (pH = 7.4): 3.1079504
• Log P: 3.1079552
• Molar Refractivity: 62.1477 cm^3
• Polarizability: 23.320421 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds