5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid

C16H21FN2O3 — CID 39854948

IUPAC5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H21FN2O3/c17-14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15(20)6-3-7-16(21)22/h1-2,4-5H,3,6-12H2,(H,21,22)
InChIKeyCRVJQKHVIBBZON-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.72
Rot. Bonds6

About 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 39854948) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID39854948
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H21FN2O3/c17-14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15(20)6-3-7-16(21)22/h1-2,4-5H,3,6-12H2,(H,21,22)
InChIKeyCRVJQKHVIBBZON-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid (CID 39854948) is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is CRVJQKHVIBBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15(20)6-3-7-16(21)22/h1-2,4-5H,3,6-12H2,(H,21,22).
What are the key properties of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid?
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 308.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 39854948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).