ethyl 2-aminocyclopent-1-ene-1-carboxylate

• ChemBase ID: 815973
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C1(=C(CCC1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)CCC1
• InChI: InChI=1S/C8H13NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h2-5,9H2,1H3
• InChIKey: FMEHILPGLKGSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-aminocyclopent-1-ene-1-carboxylate
• IUPAC Traditional name: ethyl 2-aminocyclopent-1-ene-1-carboxylate
• Synonyms: ETHYL 2-AMINO-1-CYCLOPENTENE-1-CARBOXYLATE

Database IDs

• CAS Number: 7149-18-0

CALCULATED PROPERTIES

• Acid pKa: 19.910341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5680756
• LogD (pH = 7.4): 0.5680756
• Log P: 0.5680756
• Molar Refractivity: 43.3423 cm^3
• Polarizability: 16.40704 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%