N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl]cyclobutanamine

• ChemBase ID: 53975
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: C1CC(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccc(cc1)Cl)/NC1CCC1
• InChI: InChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21-20-15(19-14-5-4-6-14)11-12-7-9-13(18)10-8-12/h7-10,14H,4-6,11H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: YLGSPSGUXBYUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl]cyclobutanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-chlorophenyl)ethyl]cyclobutanamine
• Synonyms: N'-[2-(4-Chlorophenyl)-1-cyclobutylaminoethylidene ]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568251
• PubChem SID: 162058738
• PubChem CID: 50998888

CALCULATED PROPERTIES

• Acid pKa: 8.960086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7441933
• LogD (pH = 7.4): 3.738871
• Log P: 3.7494683
• Molar Refractivity: 91.0537 cm^3
• Polarizability: 35.49772 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%