[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate

C21H22FNO3 — CID 2333993

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1F
InChIInChI=1S/C21H22FNO3/c22-19-9-5-4-8-18(19)21(25)26-15-20(24)23-12-10-17(11-13-23)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyFRKQGEADULXBMP-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.46
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2333993) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate
PubChem CID2333993
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1F
InChIInChI=1S/C21H22FNO3/c22-19-9-5-4-8-18(19)21(25)26-15-20(24)23-12-10-17(11-13-23)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyFRKQGEADULXBMP-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate (CID 2333993) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1F.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is FRKQGEADULXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-19-9-5-4-8-18(19)21(25)26-15-20(24)23-12-10-17(11-13-23)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 355.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2333993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).