tert-butyl (3Z)-3-(hydroxyimino)-4-phenylpiperidine-1-carboxylate

• ChemBase ID: 280260
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1C/C(=N\O)/C(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O/N=C/1\CN(CCC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-10-9-13(14(11-18)17-20)12-7-5-4-6-8-12/h4-8,13,20H,9-11H2,1-3H3/b17-14+
• InChIKey: VYEGGOOMTKYYTR-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3Z)-3-(hydroxyimino)-4-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3Z)-3-(hydroxyimino)-4-phenylpiperidine-1-carboxylate
• Synonyms: tert-butyl (3Z)-3-(hydroxyimino)-4-phenylpiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09702289
• PubChem SID: 180665791
• PubChem CID: 16228924

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.835126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8111944
• LogD (pH = 7.4): 2.8110375
• Log P: 2.8111963
• Molar Refractivity: 80.7107 cm^3
• Polarizability: 31.338058 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%