methyl 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 799758
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N1(CC(=CC1)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1=CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
• InChIKey: KRKHGZZFPSTQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-2,5-dihydropyrrole-3-carboxylate
• Synonyms: methyl 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 101046-34-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.43015352
• LogD (pH = 7.4): 1.338736
• Log P: 2.0846145
• Molar Refractivity: 63.7186 cm^3
• Polarizability: 24.53877 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%