N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)propyl]cyclobutanamine

• ChemBase ID: 54036
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: C1CC(C1)N/C(=N/NC(=O)OC(C)(C)C)/CC
• Canonical SMILES: CC/C(=N\NC(=O)OC(C)(C)C)/NC1CCC1
• InChI: InChI=1S/C12H23N3O2/c1-5-10(13-9-7-6-8-9)14-15-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
• InChIKey: LKFXZAXNXLLGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)propyl]cyclobutanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}propyl]cyclobutanamine
• Synonyms: N'-[1-Cyclobutylaminopropylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568258
• PubChem SID: 162058799
• PubChem CID: 50998875

CALCULATED PROPERTIES

• Acid pKa: 8.97171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9873154
• LogD (pH = 7.4): 2.000696
• Log P: 2.0116198
• Molar Refractivity: 66.1539 cm^3
• Polarizability: 25.883608 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%