2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid

C17H17F3N2O6 — CID 91213985

IUPAC2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid
SMILESCCOC(=O)C=CC1CN(C(=O)O)CC(c2cc(F)c(F)c(F)c2)N1C(=O)O
InChIInChI=1S/C17H17F3N2O6/c1-2-28-14(23)4-3-10-7-21(16(24)25)8-13(22(10)17(26)27)9-5-11(18)15(20)12(19)6-9/h3-6,10,13H,2,7-8H2,1H3,(H,24,25)(H,26,27)
InChIKeyHIYVSCFHDYGULK-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.61
Rot. Bonds4

About 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid

2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid (PubChem CID 91213985) has the molecular formula C17H17F3N2O6 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid
PubChem CID91213985
Molecular FormulaC17H17F3N2O6
Molecular Weight402.33 g/mol
Exact Mass402.10
IUPAC Name2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid
SMILESCCOC(=O)C=CC1CN(C(=O)O)CC(c2cc(F)c(F)c(F)c2)N1C(=O)O
InChIInChI=1S/C17H17F3N2O6/c1-2-28-14(23)4-3-10-7-21(16(24)25)8-13(22(10)17(26)27)9-5-11(18)15(20)12(19)6-9/h3-6,10,13H,2,7-8H2,1H3,(H,24,25)(H,26,27)
InChIKeyHIYVSCFHDYGULK-UHFFFAOYSA-N
XLogP2.61
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid (CID 91213985) is 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid is CCOC(=O)C=CC1CN(C(=O)O)CC(c2cc(F)c(F)c(F)c2)N1C(=O)O.
What is the InChIKey of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid?
The InChIKey is HIYVSCFHDYGULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O6/c1-2-28-14(23)4-3-10-7-21(16(24)25)8-13(22(10)17(26)27)9-5-11(18)15(20)12(19)6-9/h3-6,10,13H,2,7-8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid?
2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid has a molecular weight of 402.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 91213985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).