1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 45786
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)C(C)C)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C(C)C
• InChI: InChI=1S/C9H15NO3/c1-6(2)8(11)10-5-3-4-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: WKQUFVTUGGLNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid; 1-Isobutyrylproline

Database IDs

• MDL Number: MFCD09047850
• PubChem SID: 162050549
• PubChem CID: 15324301

CALCULATED PROPERTIES

• Acid pKa: 4.0855947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.671183
• LogD (pH = 7.4): -2.351621
• Log P: 0.756323
• Molar Refractivity: 46.8316 cm^3
• Polarizability: 18.36294 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): 0.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%