1-benzyl-4-oxopiperidine-2-carboxylic acid

• ChemBase ID: 275059
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(C(=O)O)CC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCN(C(C1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-11-6-7-14(12(8-11)13(16)17)9-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,16,17)
• InChIKey: JPUSSZQOCIQYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-oxopiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-oxopiperidine-2-carboxylic acid
• Synonyms: 1-benzyl-4-oxopiperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12403902
• PubChem SID: 164330969
• PubChem CID: 21936654

CALCULATED PROPERTIES

• Acid pKa: 1.5455203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0190808
• LogD (pH = 7.4): -1.2727413
• Log P: -1.0155675
• Molar Refractivity: 62.906 cm^3
• Polarizability: 24.605478 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%