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

• ChemBase ID: 88620
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: n1(cc(cc1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccn(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h5-7H,1-4H3
• InChIKey: CTHZHSWSRBKAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952182-27-3
• PubChem SID: 162075542
• PubChem CID: 45073281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.049667
• LogD (pH = 7.4): 2.049667
• Log P: 2.049667
• Molar Refractivity: 57.5416 cm^3
• Polarizability: 22.461142 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