1-propanoylpyrrolidine-3-carboxylic acid

• ChemBase ID: 241487
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CC)CC(C(=O)O)CC1
• Canonical SMILES: CCC(=O)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-7(10)9-4-3-6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: XHYADCZIBMBFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17272510
• PubChem SID: 164297397
• PubChem CID: 21076150

CALCULATED PROPERTIES

• Acid pKa: 4.408927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2213085
• LogD (pH = 7.4): -2.9790597
• Log P: -0.09795091
• Molar Refractivity: 42.5131 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.492

Product Information

• Purity: 95%