methyl 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 53118
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1(cc(cn1C)NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cn1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-8-6-9(10(15)17-5)14(4)7-8/h6-7H,1-5H3,(H,13,16)
• InChIKey: KUISTFIATJPTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]-1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 126092-96-4
• MDL Number: MFCD11111405
• PubChem SID: 162057881
• PubChem CID: 11345817

CALCULATED PROPERTIES

• Acid pKa: 12.411248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1112452
• LogD (pH = 7.4): 2.111241
• Log P: 2.1112452
• Molar Refractivity: 67.9085 cm^3
• Polarizability: 25.38543 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%