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

• ChemBase ID: 50598
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: c1(c(nc(cc1)N1CCCC1)F)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C13H15FN2O2/c1-18-12(17)7-5-10-4-6-11(15-13(10)14)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3/b7-5+
• InChIKey: DCFDZVSTNYXNCD-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate; methyl (2E)-3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate; methyl (2E)-3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate
• Synonyms: (E)-Methyl 3-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)acrylate; (E)-Methyl 3-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)acrylate

Database IDs

• MDL Number: MFCD13563076
• PubChem SID: 162055361
• PubChem CID: 46318141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9425702
• LogD (pH = 7.4): 2.9425726
• Log P: 2.9425726
• Molar Refractivity: 69.1863 cm^3
• Polarizability: 24.872482 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H15FN2O2

DETAILS

Sigma Aldrich - ADE000791

Other Notes
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