methyl 4-(pyrrolidine-2-amido)benzoate hydrochloride

• ChemBase ID: 123781
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(Nc1ccc(C(=O)OC)cc1)C1NCCC1.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C13H16N2O3.ClH/c1-18-13(17)9-4-6-10(7-5-9)15-12(16)11-3-2-8-14-11;/h4-7,11,14H,2-3,8H2,1H3,(H,15,16);1H
• InChIKey: ZDCLJJSNJHEAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyrrolidine-2-amido)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(pyrrolidine-2-amido)benzoate hydrochloride
• Synonyms: methyl 4-(pyrrolidine-2-carboxamido)benzoate hydrochloride

Database IDs

• PubChem SID: 162218134
• PubChem CID: 50851051

CALCULATED PROPERTIES

• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.704326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8225746
• LogD (pH = 7.4): -0.67962486
• Log P: 1.3406374
• Molar Refractivity: 68.3669 cm^3
• Polarizability: 25.962868 Å^3

PROPERTIES

Product Information

• Salt Data: HCl