1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 143810
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: COCCN1CC(CCC1=O)C(=O)O
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-14-5-4-10-6-7(9(12)13)2-3-8(10)11/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: FVGPDAWXQBRLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-(2-Methoxyethyl)-6-oxopiperidine-3-carboxylic acid; 1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid; 1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 915920-08-0
• MDL Number: MFCD08691595
• PubChem SID: 162238027
• PubChem CID: 45791108

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.30857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7962152
• LogD (pH = 7.4): -3.536426
• Log P: -0.57968813
• Molar Refractivity: 48.885 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -0.1
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H15NO4

DETAILS

Sigma Aldrich - CBR00270

Other Notes
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