tert-butyl 3-azidoazetidine-1-carboxylate

• ChemBase ID: 276952
• Molecular Formular: C8H14N4O2
• Molecular Mass: 198.22236
• Monoisotopic Mass: 198.11167571
• SMILES: N1(C(=O)OC(C)(C)C)CC(N=[N+]=[N-])C1
• Canonical SMILES: O=C(N1CC(C1)N=[N+]=[N-])OC(C)(C)C
• InChI: InChI=1S/C8H14N4O2/c1-8(2,3)14-7(13)12-4-6(5-12)10-11-9/h6H,4-5H2,1-3H3
• InChIKey: ZHQJKBCCOFSQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-azidoazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-azidoazetidine-1-carboxylate
• Synonyms: tert-butyl 3-azidoazetidine-1-carboxylate

Database IDs

• MDL Number: MFCD19686277
• PubChem SID: 164332862
• PubChem CID: 22242836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9947535
• LogD (pH = 7.4): 0.9947535
• Log P: 1.1087991
• Molar Refractivity: 49.9745 cm^3
• Polarizability: 18.995249 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%