5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 252879
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(cc(C(=O)N2CCCC2)[nH]c1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cc(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C10H12N2O3/c13-9(12-3-1-2-4-12)8-5-7(6-11-8)10(14)15/h5-6,11H,1-4H2,(H,14,15)
• InChIKey: CZULJFJPGZUPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-(pyrrolidin-1-ylcarbonyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08691204
• PubChem SID: 164308789
• PubChem CID: 16227482

CALCULATED PROPERTIES

• Acid pKa: 3.5509763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6081202
• LogD (pH = 7.4): -3.0249796
• Log P: 0.33450386
• Molar Refractivity: 54.3633 cm^3
• Polarizability: 19.929913 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%