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

• ChemBase ID: 806559
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: n1(c(nc(c1)NC(=O)OC(C)(C)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nc(cn1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O4/c1-11(2,3)18-10(16)13-7-6-14(4)8(12-7)9(15)17-5/h6H,1-5H3,(H,13,16)
• InChIKey: GSKBQNSUPDETCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]-1-methylimidazole-2-carboxylate
• Synonyms: METHYL 4-(TERT-BUTOXYCARBONYLAMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 500701-36-0

CALCULATED PROPERTIES

• Acid pKa: 12.614179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7648352
• LogD (pH = 7.4): 1.7648891
• Log P: 1.7648923
• Molar Refractivity: 66.0177 cm^3
• Polarizability: 24.555767 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%