ethyl (2Z)-3-(pyrrolidin-1-yl)but-2-enoate

• ChemBase ID: 52632
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C1CCN(C1)/C(=C\C(=O)OCC)/C
• Canonical SMILES: CCOC(=O)/C=C(\N1CCCC1)/C
• InChI: InChI=1S/C10H17NO2/c1-3-13-10(12)8-9(2)11-6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8-
• InChIKey: MSOQKPXSIHLODG-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(pyrrolidin-1-yl)but-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(pyrrolidin-1-yl)but-2-enoate
• Synonyms: (Z)-Ethyl 3-(pyrrolidin-1-yl)but-2-enoate

Database IDs

• CAS Number: 70526-06-6
• MDL Number: MFCD02081922
• PubChem SID: 162057395
• PubChem CID: 736204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5765093
• LogD (pH = 7.4): 1.0253654
• Log P: 1.3351544
• Molar Refractivity: 53.8737 cm^3
• Polarizability: 20.081154 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%