3,4-dimethyl 1-benzyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate

• ChemBase ID: 799759
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(CC(=C(C1)C(=O)OC)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1=C(CN(C1)Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C15H17NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: FCTHALJHCDUEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl 1-benzyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-dimethyl 1-benzyl-2,5-dihydropyrrole-3,4-dicarboxylate
• Synonyms: dimethyl 1-benzyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate

Database IDs

• CAS Number: 101046-33-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1315071
• LogD (pH = 7.4): 1.5217009
• Log P: 1.8988959
• Molar Refractivity: 74.4869 cm^3
• Polarizability: 28.995884 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%