1-cyclopropanecarbonylpyrrolidine-2-carboxylic acid

• ChemBase ID: 45827
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C1CC1
• InChI: InChI=1S/C9H13NO3/c11-8(6-3-4-6)10-5-1-2-7(10)9(12)13/h6-7H,1-5H2,(H,12,13)
• InChIKey: JMTBEFVTZHIDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-cyclopropanecarbonylpyrrolidine-2-carboxylic acid
• Synonyms: 1-(cyclopropylcarbonyl)pyrrolidine-2-carboxylic acid; 1-(Cyclopropylcarbonyl)proline

Database IDs

• MDL Number: MFCD09045460
• PubChem SID: 162050590
• PubChem CID: 16773126

CALCULATED PROPERTIES

• Acid pKa: 3.9018295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3113422
• LogD (pH = 7.4): -2.9200518
• Log P: 0.2925971
• Molar Refractivity: 45.0294 cm^3
• Polarizability: 17.65538 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%