1-[(benzyloxy)carbonyl]-3-ethyl-4-oxopiperidine-3-carboxylic acid

• ChemBase ID: 293428
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: O=C(N1CC(C(=O)O)(CC)C(=O)CC1)OCc1ccccc1
• Canonical SMILES: CCC1(CN(CCC1=O)C(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C16H19NO5/c1-2-16(14(19)20)11-17(9-8-13(16)18)15(21)22-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)
• InChIKey: UPTYIDNXCOGZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-3-ethyl-4-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-3-ethyl-4-oxopiperidine-3-carboxylic acid
• Synonyms: 1-Benzyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

Database IDs

• CAS Number: 154548-45-5
• MDL Number: MFCD06738732
• PubChem SID: 180678959
• PubChem CID: 51358589

CALCULATED PROPERTIES

• Acid pKa: 3.9145288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8873588
• LogD (pH = 7.4): -0.7269712
• Log P: 2.4790533
• Molar Refractivity: 78.3646 cm^3
• Polarizability: 30.55928 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%