4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid

C17H21FN2O4 — CID 1444006

IUPAC4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)NC1(c2ccccc2F)CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C17H21FN2O4/c1-12(21)19-17(13-4-2-3-5-14(13)18)8-10-20(11-9-17)15(22)6-7-16(23)24/h2-5H,6-11H2,1H3,(H,19,21)(H,23,24)
InChIKeyXDKNHCVJQGQPHJ-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.64
Rot. Bonds5

About 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid

4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 1444006) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID1444006
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)NC1(c2ccccc2F)CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C17H21FN2O4/c1-12(21)19-17(13-4-2-3-5-14(13)18)8-10-20(11-9-17)15(22)6-7-16(23)24/h2-5H,6-11H2,1H3,(H,19,21)(H,23,24)
InChIKeyXDKNHCVJQGQPHJ-UHFFFAOYSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid (CID 1444006) is 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid is CC(=O)NC1(c2ccccc2F)CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is XDKNHCVJQGQPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-12(21)19-17(13-4-2-3-5-14(13)18)8-10-20(11-9-17)15(22)6-7-16(23)24/h2-5H,6-11H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid?
4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 336.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1444006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).