tert-butyl 4-{[(1E)-1-(hydroxyimino)-2-methylpropyl]carbamoyl}piperidine-1-carboxylate

• ChemBase ID: 29928
• Molecular Formular: C15H27N3O4
• Molecular Mass: 313.39258
• Monoisotopic Mass: 313.20015636
• SMILES: N1(CCC(CC1)C(=O)N/C(=N/O)/C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(\C(C)C)/NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27N3O4/c1-10(2)12(17-21)16-13(19)11-6-8-18(9-7-11)14(20)22-15(3,4)5/h10-11,21H,6-9H2,1-5H3,(H,16,17,19)
• InChIKey: HTJRCEYKHUSTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(1E)-1-(hydroxyimino)-2-methylpropyl]carbamoyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(1E)-1-(hydroxyimino)-2-methylpropyl]carbamoyl}piperidine-1-carboxylate
• Synonyms: 4-(1-Hydroxyimino-2-methylpropylcarbamoyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD11226633
• PubChem SID: 160993235
• PubChem CID: 37859636

CALCULATED PROPERTIES

• Acid pKa: 10.694202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.59809
• LogD (pH = 7.4): 1.5978733
• Log P: 1.5980928
• Molar Refractivity: 82.4816 cm^3
• Polarizability: 32.21873 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%