ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate

C16H20FNO3 — CID 46086681

IUPACethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO3/c1-2-21-16(20)15(19)18-9-7-13(8-10-18)11-12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyGTDYLSCSVFXNTE-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.17
Rot. Bonds3

About ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 46086681) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate
PubChem CID46086681
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO3/c1-2-21-16(20)15(19)18-9-7-13(8-10-18)11-12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyGTDYLSCSVFXNTE-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate (CID 46086681) is ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is GTDYLSCSVFXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-21-16(20)15(19)18-9-7-13(8-10-18)11-12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 293.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 46086681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).