ethyl 3-[6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate

• ChemBase ID: 297434
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: CCOC(=O)/C=C/c1ccc(nc1)N1CCCC1
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C14H18N2O2/c1-2-18-14(17)8-6-12-5-7-13(15-11-12)16-9-3-4-10-16/h5-8,11H,2-4,9-10H2,1H3
• InChIKey: SHNSYRIPSIMQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate
• IUPAC Traditional name: ethyl 3-[6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate
• Synonyms: 3-[6-(1-Pyrrolidino)-3-pyridyl]acrylic acid ethyl ester; Ethyl 3-[6-(1-pyrrolidinyl)-3-pyridyl]acrylate; 3-[6-(1-吡咯烷基)-3-吡啶基])丙烯酸乙酯

Database IDs

• CAS Number: 897399-75-6
• MDL Number: MFCD07781189
• PubChem SID: 180682965
• PubChem CID: 37030109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1462092
• LogD (pH = 7.4): 2.7440357
• Log P: 2.762748
• Molar Refractivity: 72.7038 cm^3
• Polarizability: 27.007193 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否