5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride

C16H20ClFN2O3 — CID 155549356

IUPAC5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride
SMILESCN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1.Cl
InChIInChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1
InChIKeyLDEVYGJVLFJIRK-ZOWNYOTGSA-N
MW342.80 g/mol
LogP3.29
Rot. Bonds6

About 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride

5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride (PubChem CID 155549356) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride
PubChem CID155549356
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride
SMILESCN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1.Cl
InChIInChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1
InChIKeyLDEVYGJVLFJIRK-ZOWNYOTGSA-N
XLogP3.29
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride (CID 155549356) is 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride is CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1.Cl.
What is the InChIKey of 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
The InChIKey is LDEVYGJVLFJIRK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride has a molecular weight of 342.80 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenoxy)methyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 155549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).