tert-butyl N-[(1s,3s)-3-(4-nitro-1H-imidazol-1-yl)cyclobutyl]carbamate

• ChemBase ID: 65784
• Molecular Formular: C12H18N4O4
• Molecular Mass: 282.29572
• Monoisotopic Mass: 282.13280508
• SMILES: c1nc(cn1[C@@H]1C[C@@H](C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1C[C@@H](C1)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H18N4O4/c1-12(2,3)20-11(17)14-8-4-9(5-8)15-6-10(13-7-15)16(18)19/h6-9H,4-5H2,1-3H3,(H,14,17)/t8-,9+
• InChIKey: SWXOYNUGIJIHBX-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1s,3s)-3-(4-nitro-1H-imidazol-1-yl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1s,3s)-3-(4-nitroimidazol-1-yl)cyclobutyl]carbamate
• Synonyms: tert-Butyl (1s,3s)-3-(4-nitro-1H-imidazol-1-yl)cyclobutylcarbamate

Database IDs

• MDL Number: MFCD21648233
• PubChem SID: 162031523
• PubChem CID: 56973362

CALCULATED PROPERTIES

• Acid pKa: 14.069788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3759353
• LogD (pH = 7.4): 1.3759358
• Log P: 1.3759358
• Molar Refractivity: 71.4727 cm^3
• Polarizability: 26.90457 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%