methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate

C18H23F2NO3 — CID 45194189

IUPACmethyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C18H23F2NO3/c1-24-18(23)10-9-17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyWYHALRCYXLGDDB-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.09
Rot. Bonds6

About methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 45194189) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID45194189
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C18H23F2NO3/c1-24-18(23)10-9-17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyWYHALRCYXLGDDB-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate 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 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate (CID 45194189) is methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC(CCc2c(F)cccc2F)C1.
What is the InChIKey of methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is WYHALRCYXLGDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-24-18(23)10-9-17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3.
What are the key properties of methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 339.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 45194189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).