1-butanoylpyrrolidine-2-carboxylic acid

• ChemBase ID: 261851
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(C(=O)O)CCC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: PNRXXKVCHJXHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-butanoylpyrrolidine-2-carboxylic acid
• Synonyms: 1-butanoylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09805509
• PubChem SID: 164317761
• PubChem CID: 90941

CALCULATED PROPERTIES

• Acid pKa: 4.085596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76959836
• LogD (pH = 7.4): -2.450037
• Log P: 0.6579054
• Molar Refractivity: 46.8581 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%