5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid

C16H18F2N2O4 — CID 68761451

IUPAC5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
SMILESO=C1NC(c2cc(F)cc(F)c2)CN(C(=O)O)C1C1CCOCC1
InChIInChI=1S/C16H18F2N2O4/c17-11-5-10(6-12(18)7-11)13-8-20(16(22)23)14(15(21)19-13)9-1-3-24-4-2-9/h5-7,9,13-14H,1-4,8H2,(H,19,21)(H,22,23)
InChIKeyJOYQKCQZOIXAIX-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.91
Rot. Bonds2

About 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid

5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid (PubChem CID 68761451) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
PubChem CID68761451
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
SMILESO=C1NC(c2cc(F)cc(F)c2)CN(C(=O)O)C1C1CCOCC1
InChIInChI=1S/C16H18F2N2O4/c17-11-5-10(6-12(18)7-11)13-8-20(16(22)23)14(15(21)19-13)9-1-3-24-4-2-9/h5-7,9,13-14H,1-4,8H2,(H,19,21)(H,22,23)
InChIKeyJOYQKCQZOIXAIX-UHFFFAOYSA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid (CID 68761451) is 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid is O=C1NC(c2cc(F)cc(F)c2)CN(C(=O)O)C1C1CCOCC1.
What is the InChIKey of 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
The InChIKey is JOYQKCQZOIXAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c17-11-5-10(6-12(18)7-11)13-8-20(16(22)23)14(15(21)19-13)9-1-3-24-4-2-9/h5-7,9,13-14H,1-4,8H2,(H,19,21)(H,22,23).
What are the key properties of 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 68761451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).