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

• ChemBase ID: 87291
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: [nH]1c(nc(c1)C(=O)OC)CNC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1c[nH]c(n1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O4/c1-11(2,3)18-10(16)13-6-8-12-5-7(14-8)9(15)17-4/h5H,6H2,1-4H3,(H,12,14)(H,13,16)
• InChIKey: NQUQHYYZENIHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1H-imidazole-4-carboxylate
• Synonyms: Methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1H-imidazole-4-carboxylate; Methyl 2-(aminomethyl)-1H-imidazole-4-carboxylate, 2-BOC protected

Database IDs

• CAS Number: 252348-76-8
• PubChem SID: 162074402
• PubChem CID: 17039570

CALCULATED PROPERTIES

• Acid pKa: 8.91403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7316065
• LogD (pH = 7.4): 0.7224898
• Log P: 0.7351354
• Molar Refractivity: 63.3395 cm^3
• Polarizability: 24.634764 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant