1-tert-butyl 6-methyl 1H,2H,3H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate

• ChemBase ID: 65674
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1c(nc2c(c1)CCN2C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(n1)N(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-8-7-9-5-6-10(12(17)19-4)15-11(9)16/h5-6H,7-8H2,1-4H3
• InChIKey: AYWUZJMFTGOGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 6-methyl 1H,2H,3H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 6-methyl 2H,3H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate
• Synonyms: 1-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo-[2,3-b]pyridine-1,6-dicarboxylate; 1-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate

Database IDs

• MDL Number: MFCD20487078
• PubChem SID: 162031413
• PubChem CID: 71299151

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3542738
• LogD (pH = 7.4): 2.354274
• Log P: 2.354274
• Molar Refractivity: 72.5856 cm^3
• Polarizability: 27.963905 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false