2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 79628
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: [nH]1c(c(c(c1C(=O)OCc1ccccc1)CCC(=O)OC)C(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)CCc1c([nH]c(c1C(=O)OC(C)(C)C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H27NO6/c1-14-18(20(25)29-22(2,3)4)16(11-12-17(24)27-5)19(23-14)21(26)28-13-15-9-7-6-8-10-15/h6-10,23H,11-13H2,1-5H3
• InChIKey: AANSPGZSNZFENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate; 2-benzyl 4-(tert-butyl) 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 53365-80-3
• MDL Number: MFCD00102153
• PubChem SID: 162044391
• PubChem CID: 2775262

CALCULATED PROPERTIES

• Acid pKa: 8.469414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1858816
• LogD (pH = 7.4): 4.1552806
• Log P: 4.1862903
• Molar Refractivity: 108.9905 cm^3
• Polarizability: 41.926483 Å^3
• Polar Surface Area: 94.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%