ethyl 2-iminocyclopentane-1-carboxylate

• ChemBase ID: 292857
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CCOC(=O)C1CCCC1=N
• Canonical SMILES: CCOC(=O)C1CCCC1=N
• InChI: InChI=1S/C8H13NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6,9H,2-5H2,1H3
• InChIKey: GNLAHSZXCWBSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-iminocyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl 2-iminocyclopentane-1-carboxylate
• Synonyms: Ethyl 2-iminocyclopentanecarboxylate

Database IDs

• CAS Number: 63745-62-0
• PubChem SID: 180678388
• PubChem CID: 23344256

CALCULATED PROPERTIES

• Acid pKa: 17.208662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6886724
• LogD (pH = 7.4): -0.0070511573
• Log P: 1.293668
• Molar Refractivity: 51.9278 cm^3
• Polarizability: 16.244804 Å^3
• Polar Surface Area: 50.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%