1-ethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 307478
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(C(=O)O)CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-2-8-4-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: PABPPMMBRRZHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-ethylpyrrolidine-3-carboxylic acid
• Synonyms: 1-ethylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 5370-36-5
• MDL Number: MFCD09802318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4053888
• LogD (pH = 7.4): -2.3997064
• Log P: -2.399378
• Molar Refractivity: 38.3636 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2