pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate

C15H14F3NO4 — CID 95633577

IUPACpyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
SMILESCc1ccc([C@@](O)(CC(=O)OCc2ccccn2)C(F)(F)F)o1
InChIInChI=1S/C15H14F3NO4/c1-10-5-6-12(23-10)14(21,15(16,17)18)8-13(20)22-9-11-4-2-3-7-19-11/h2-7,21H,8-9H2,1H3/t14-/m0/s1
InChIKeyAHOCFMVCMWNYCO-AWEZNQCLSA-N
MW329.27 g/mol
LogP2.87
Rot. Bonds5

About pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate

pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate (PubChem CID 95633577) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
PubChem CID95633577
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Namepyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate
SMILESCc1ccc([C@@](O)(CC(=O)OCc2ccccn2)C(F)(F)F)o1
InChIInChI=1S/C15H14F3NO4/c1-10-5-6-12(23-10)14(21,15(16,17)18)8-13(20)22-9-11-4-2-3-7-19-11/h2-7,21H,8-9H2,1H3/t14-/m0/s1
InChIKeyAHOCFMVCMWNYCO-AWEZNQCLSA-N
XLogP2.87
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
The IUPAC name of pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate (CID 95633577) is pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate.
What is the SMILES notation for pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
The canonical SMILES for pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate is Cc1ccc([C@@](O)(CC(=O)OCc2ccccn2)C(F)(F)F)o1.
What is the InChIKey of pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
The InChIKey is AHOCFMVCMWNYCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-10-5-6-12(23-10)14(21,15(16,17)18)8-13(20)22-9-11-4-2-3-7-19-11/h2-7,21H,8-9H2,1H3/t14-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate?
pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate has a molecular weight of 329.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoate is sourced from PubChem (CID 95633577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).