1-(2-ethoxyacetyl)piperidine-4-carboxylic acid

• ChemBase ID: 37711
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(C(=O)COCC)CCC(C(=O)O)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-2-15-7-9(12)11-5-3-8(4-6-11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: STSLSQLHRCZXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxyacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Ethoxyacetyl)piperidine-4-carboxylic acid; 1-(ethoxyacetyl)-4-piperidinecarboxylic acid; 4-Piperidinecarboxylic acid,1-(2-ethoxyacetyl)

Database IDs

• CAS Number: 1042796-13-3; 926189-92-6
• MDL Number: MFCD11053940
• PubChem SID: 161001018
• PubChem CID: 25220606

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1724253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6719553
• LogD (pH = 7.4): -3.379167
• Log P: -0.32713914
• Molar Refractivity: 53.8432 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false