1-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 34641
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C1N(C(CC1)C(=O)O)CC=C
• Canonical SMILES: C=CCN1CCCC1C(=O)O
• InChI: InChI=1S/C8H13NO2/c1-2-5-9-6-3-4-7(9)8(10)11/h2,7H,1,3-6H2,(H,10,11)
• InChIKey: DOGFGDKIOOAKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Allylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 678988-13-1
• MDL Number: MFCD09026175
• PubChem SID: 160997948
• PubChem CID: 16243981

CALCULATED PROPERTIES

• Acid pKa: 1.8522086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7129161
• LogD (pH = 7.4): -1.7137766
• Log P: -1.7128867
• Molar Refractivity: 42.5217 cm^3
• Polarizability: 16.539894 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false