1-tert-butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate

• ChemBase ID: 88621
• Molecular Formular: C11H14BrNO4
• Molecular Mass: 304.13716
• Monoisotopic Mass: 303.01061993
• SMILES: n1(c(cc(c1)C(=O)OC)Br)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cn(c(c1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(5-8(13)12)9(14)16-4/h5-6H,1-4H3
• InChIKey: GQRHEAQVGCTKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl 5-bromopyrrole-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-methyl 5-bromo-1H-pyrrole-1,3-dicarboxylate; Methyl 5-bromo-1-(tert-butoxycarbonyl)-1H-pyrrole-3-carboxylate; Methyl 5-bromo-1H-pyrrole-3-carboxylate, N-BOC protected

Database IDs

• CAS Number: 1146081-31-3
• PubChem SID: 162075543
• PubChem CID: 46779120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.518775
• LogD (pH = 7.4): 2.518775
• Log P: 2.518775
• Molar Refractivity: 64.9464 cm^3
• Polarizability: 25.45244 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive