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

• ChemBase ID: 54035
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1CC(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NC1CCC1
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-19-15(18-14-10-7-11-14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: SNDUAWWSXOLLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenylethyl]cyclobutanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-phenylethyl]cyclobutanamine
• Synonyms: N'-[1-Cyclobutylamino-2-phenylethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568257
• PubChem SID: 162058798
• PubChem CID: 50998869

CALCULATED PROPERTIES

• Acid pKa: 8.960092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1400008
• LogD (pH = 7.4): 3.134822
• Log P: 3.1454237
• Molar Refractivity: 86.2489 cm^3
• Polarizability: 33.617905 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+%