(3aS,5Z,7aR)-2-benzyl-5-(hydroxyimino)-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 254393
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CC/C(=N/O)/C2)Cc1ccccc1
• Canonical SMILES: O/N=C\1/CC[C@@H]2[C@H](C1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O3/c18-14-12-7-6-11(16-20)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/h1-5,12-13,20H,6-9H2/b16-11-/t12-,13+/m1/s1
• InChIKey: DPRQSIIXZGXVLX-UECOFFFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5Z,7aR)-2-benzyl-5-(hydroxyimino)-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aS,5Z,7aR)-2-benzyl-5-(hydroxyimino)-tetrahydro-3aH-isoindole-1,3-dione
• Synonyms: (3aS,5Z,7aR)-2-benzyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione 5-oxime

Database IDs

• MDL Number: MFCD09040694
• PubChem SID: 164310303
• PubChem CID: 16228746

CALCULATED PROPERTIES

• Acid pKa: 10.527147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2963194
• LogD (pH = 7.4): 1.2960011
• Log P: 1.2963237
• Molar Refractivity: 72.8026 cm^3
• Polarizability: 28.162857 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%