1-propanoylpyrrolidine-2-carboxylic acid

• ChemBase ID: 33182
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(C(=O)O)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: DAOGFHQPAHSMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-propanoylpyrrolidine-2-carboxylic acid
• Synonyms: 1-Propionylproline; 1-Propionylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 59785-64-7
• MDL Number: MFCD09049909
• PubChem SID: 160996489
• PubChem CID: 3614637

CALCULATED PROPERTIES

• Acid pKa: 3.9979746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2980958
• LogD (pH = 7.4): -2.9468975
• Log P: 0.2133367
• Molar Refractivity: 42.2571 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H13NO3

DETAILS

Sigma Aldrich - CBR00484

Other Notes
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Legal Information
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