ethyl 2-[(3Z)-pyrrolidin-3-ylidene]acetate

• ChemBase ID: 50459
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(=C\1/CNCC1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/1\CNCC1
• InChI: InChI=1S/C8H13NO2/c1-2-11-8(10)5-7-3-4-9-6-7/h5,9H,2-4,6H2,1H3/b7-5-
• InChIKey: RGTFNXYRNPAZKE-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3Z)-pyrrolidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3Z)-pyrrolidin-3-ylidene]acetate
• Synonyms: Ethyl 2-(3-pyrrolidinylidene)acetate

Database IDs

• MDL Number: MFCD13563015
• PubChem SID: 162055222
• PubChem CID: 55280239

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7349124
• LogD (pH = 7.4): -1.8694466
• Log P: 0.47037345
• Molar Refractivity: 43.2398 cm^3
• Polarizability: 16.78932 Å^3
• Polar Surface Area: 38.33 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false