pyrrolidine-3-carboxylic acid

• ChemBase ID: 63868
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(CNCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CNCC1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: JAEIBKXSIXOLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: pyrrolidine-3-carboxylic acid
• Synonyms: 3-Pyrrolidine carboxylic acid; Pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 59378-87-9; 72580-53-1
• MDL Number: MFCD01318699
• PubChem SID: 162029607
• PubChem CID: 3034645

CALCULATED PROPERTIES

• Acid pKa: 3.6427896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.884873
• LogD (pH = 7.4): -2.8800323
• Log P: -2.8800871
• Molar Refractivity: 28.3203 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%