1-ethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 34602
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1CN(C(C1)C(=O)O)CC
• Canonical SMILES: CCN1CCCC1C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-2-8-5-3-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: YNXFKYXSWNIWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-ethylpyrrolidine-2-carboxylic acid
• Synonyms: 1-Ethylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11505336
• PubChem SID: 160997909
• PubChem CID: 19371949

CALCULATED PROPERTIES

• Acid pKa: 1.8485236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.088022
• LogD (pH = 7.4): -2.088163
• Log P: -2.087973
• Molar Refractivity: 38.1076 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false