methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate

C21H23FN2O6S — CID 24993715

IUPACmethyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1
InChIInChI=1S/C21H23FN2O6S/c1-29-21(26)20(25)24-9-7-14(8-10-24)13-30-15-3-6-19(23-12-15)17-5-4-16(11-18(17)22)31(2,27)28/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyGFXDLHMSWPGQGB-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate

methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 24993715) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate
PubChem CID24993715
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Namemethyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1
InChIInChI=1S/C21H23FN2O6S/c1-29-21(26)20(25)24-9-7-14(8-10-24)13-30-15-3-6-19(23-12-15)17-5-4-16(11-18(17)22)31(2,27)28/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyGFXDLHMSWPGQGB-UHFFFAOYSA-N
XLogP2.08
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate (CID 24993715) is methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1.
What is the InChIKey of methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is GFXDLHMSWPGQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-29-21(26)20(25)24-9-7-14(8-10-24)13-30-15-3-6-19(23-12-15)17-5-4-16(11-18(17)22)31(2,27)28/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 450.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 24993715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).