1-ethyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 144176
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: CCN1CC(CCC1=O)C(=O)O
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-9-5-6(8(11)12)3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: BDOVKBMNIWNGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-Ethyl-6-oxopiperidine-3-carboxylic acid; 1-ethyl-6-oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 915919-82-3
• MDL Number: MFCD08059986
• PubChem SID: 162238393
• PubChem CID: 44827688

CALCULATED PROPERTIES

• Acid pKa: 4.409385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2988379
• LogD (pH = 7.4): -3.056657
• Log P: -0.17590465
• Molar Refractivity: 42.5901 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H13NO3

DETAILS

Sigma Aldrich - CBR00128

Other Notes
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