3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole

C9H14FN3O2 — CID 170440669

IUPAC3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CO[C@H]2CCN[C@@H](F)C2)no1
InChIInChI=1S/C9H14FN3O2/c1-6-12-9(13-15-6)5-14-7-2-3-11-8(10)4-7/h7-8,11H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyTYLXRKQNMHFWII-JGVFFNPUSA-N
MW215.23 g/mol
LogP0.94
Rot. Bonds3

About 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole

3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 170440669) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole
PubChem CID170440669
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CO[C@H]2CCN[C@@H](F)C2)no1
InChIInChI=1S/C9H14FN3O2/c1-6-12-9(13-15-6)5-14-7-2-3-11-8(10)4-7/h7-8,11H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyTYLXRKQNMHFWII-JGVFFNPUSA-N
XLogP0.94
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole (CID 170440669) is 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CO[C@H]2CCN[C@@H](F)C2)no1.
What is the InChIKey of 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is TYLXRKQNMHFWII-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-6-12-9(13-15-6)5-14-7-2-3-11-8(10)4-7/h7-8,11H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole?
3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 215.23 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-2-fluoropiperidin-4-yl]oxymethyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 170440669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).