4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid

C16H20N2O4 — CID 118467164

IUPAC4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C16H20N2O4/c19-16(20)18-8-6-17(7-9-18)15(13-4-2-1-3-5-13)14-12-21-10-11-22-14/h1-2,4,10-12,15H,3,5-9H2,(H,19,20)
InChIKeyUWPHMBAPDRDTIR-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.29
Rot. Bonds3

About 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid

4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 118467164) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid
PubChem CID118467164
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C16H20N2O4/c19-16(20)18-8-6-17(7-9-18)15(13-4-2-1-3-5-13)14-12-21-10-11-22-14/h1-2,4,10-12,15H,3,5-9H2,(H,19,20)
InChIKeyUWPHMBAPDRDTIR-UHFFFAOYSA-N
XLogP2.29
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid (CID 118467164) is 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(C2=CC=CCC2)C2=COC=CO2)CC1.
What is the InChIKey of 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is UWPHMBAPDRDTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-16(20)18-8-6-17(7-9-18)15(13-4-2-1-3-5-13)14-12-21-10-11-22-14/h1-2,4,10-12,15H,3,5-9H2,(H,19,20).
What are the key properties of 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid?
4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118467164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).