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

• ChemBase ID: 54034
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: O(C(=O)N/N=C(\NC1CCC1)/COc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\NC1CCC1)/COc1ccccc1
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)23-16(21)20-19-15(18-13-8-7-9-13)12-22-14-10-5-4-6-11-14/h4-6,10-11,13H,7-9,12H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: UODAROCIFDHUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568244
• PubChem SID: 162058797
• PubChem CID: 50998892

CALCULATED PROPERTIES

• Acid pKa: 8.905023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.827821
• LogD (pH = 7.4): 2.8161645
• Log P: 2.8279874
• Molar Refractivity: 87.4891 cm^3
• Polarizability: 34.30698 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%