methyl 2-aminocyclopent-1-ene-1-carboxylate

• ChemBase ID: 291679
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: COC(=O)C1=C(N)CCC1
• Canonical SMILES: COC(=O)C1=C(N)CCC1
• InChI: InChI=1S/C7H11NO2/c1-10-7(9)5-3-2-4-6(5)8/h2-4,8H2,1H3
• InChIKey: OARCSIKUSBVKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminocyclopent-1-ene-1-carboxylate
• IUPAC Traditional name: methyl 2-aminocyclopent-1-ene-1-carboxylate
• Synonyms: Methyl 2-aminocyclopent-1-enecarboxylate

Database IDs

• CAS Number: 52909-60-1
• PubChem SID: 180677210
• PubChem CID: 22234703

CALCULATED PROPERTIES

• Acid pKa: 19.910578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21126767
• LogD (pH = 7.4): 0.21126767
• Log P: 0.21126767
• Molar Refractivity: 38.5937 cm^3
• Polarizability: 14.573137 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%