N-[1-(oxolane-2-carbonyl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 255729
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C(=O)(N1CC/C(=N/O)/CC1)C1OCCC1
• Canonical SMILES: O/N=C/1\CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C10H16N2O3/c13-10(9-2-1-7-15-9)12-5-3-8(11-14)4-6-12/h9,14H,1-7H2
• InChIKey: XRHXBCAUOKMJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(oxolane-2-carbonyl)piperidin-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(oxolane-2-carbonyl)piperidin-4-ylidene]hydroxylamine
• Synonyms: 1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-one oxime

Database IDs

• MDL Number: MFCD09935502
• PubChem SID: 164311639
• PubChem CID: 24696813

CALCULATED PROPERTIES

• Acid pKa: 10.87724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14686713
• LogD (pH = 7.4): -0.14700502
• Log P: -0.14686087
• Molar Refractivity: 54.2961 cm^3
• Polarizability: 21.0786 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%