1-(ethoxycarbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 51191
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(=O)OCC)C(C(=O)O)CCCC1
• Canonical SMILES: CCOC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-2-14-9(13)10-6-4-3-5-7(10)8(11)12/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: QIINMEGWTDLIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(Ethoxycarbonyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 130497-14-2
• MDL Number: MFCD09814594
• PubChem SID: 162055954
• PubChem CID: 14810939

CALCULATED PROPERTIES

• Acid pKa: 3.8959763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67610514
• LogD (pH = 7.4): -2.2821968
• Log P: 0.93346864
• Molar Refractivity: 48.6034 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%