methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate

C18H24FNO3 — CID 46086806

IUPACmethyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FNO3/c1-23-18(22)4-2-3-17(21)20-11-9-15(10-12-20)13-14-5-7-16(19)8-6-14/h5-8,15H,2-4,9-13H2,1H3
InChIKeyAALJPPNIPRWMTJ-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.95
Rot. Bonds6

About methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate

methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 46086806) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate
PubChem CID46086806
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Namemethyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FNO3/c1-23-18(22)4-2-3-17(21)20-11-9-15(10-12-20)13-14-5-7-16(19)8-6-14/h5-8,15H,2-4,9-13H2,1H3
InChIKeyAALJPPNIPRWMTJ-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate (CID 46086806) is methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is AALJPPNIPRWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-23-18(22)4-2-3-17(21)20-11-9-15(10-12-20)13-14-5-7-16(19)8-6-14/h5-8,15H,2-4,9-13H2,1H3.
What are the key properties of methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate?
methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 321.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 46086806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).