ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate

C16H20N2O5 — CID 87314792

IUPACethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1C(=O)N(c2ccc(C)cc2)CCN1C=O
InChIInChI=1S/C16H20N2O5/c1-3-23-16(22)14(20)13-15(21)18(9-8-17(13)10-19)12-6-4-11(2)5-7-12/h4-7,10,13-14,20H,3,8-9H2,1-2H3
InChIKeyFGMDLZOCKIWPHG-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.09
Rot. Bonds5

About ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate

ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate (PubChem CID 87314792) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate
PubChem CID87314792
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1C(=O)N(c2ccc(C)cc2)CCN1C=O
InChIInChI=1S/C16H20N2O5/c1-3-23-16(22)14(20)13-15(21)18(9-8-17(13)10-19)12-6-4-11(2)5-7-12/h4-7,10,13-14,20H,3,8-9H2,1-2H3
InChIKeyFGMDLZOCKIWPHG-UHFFFAOYSA-N
XLogP0.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate (CID 87314792) is ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate is CCOC(=O)C(O)C1C(=O)N(c2ccc(C)cc2)CCN1C=O.
What is the InChIKey of ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate?
The InChIKey is FGMDLZOCKIWPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-23-16(22)14(20)13-15(21)18(9-8-17(13)10-19)12-6-4-11(2)5-7-12/h4-7,10,13-14,20H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate?
ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate has a molecular weight of 320.35 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-formyl-4-(4-methylphenyl)-3-oxopiperazin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 87314792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).