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

C18H19F3N2O6 — CID 142784323

IUPAC2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)C=CC1CN(C(=O)OC)CC(c2cc(F)c(F)c(F)c2)N1C(=O)O
InChIInChI=1S/C18H19F3N2O6/c1-3-29-15(24)5-4-11-8-22(18(27)28-2)9-14(23(11)17(25)26)10-6-12(19)16(21)13(20)7-10/h4-7,11,14H,3,8-9H2,1-2H3,(H,25,26)
InChIKeyQWVZZDHEVZZAHN-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.69
Rot. Bonds4

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

2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid (PubChem CID 142784323) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
PubChem CID142784323
Molecular FormulaC18H19F3N2O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Name2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)C=CC1CN(C(=O)OC)CC(c2cc(F)c(F)c(F)c2)N1C(=O)O
InChIInChI=1S/C18H19F3N2O6/c1-3-29-15(24)5-4-11-8-22(18(27)28-2)9-14(23(11)17(25)26)10-6-12(19)16(21)13(20)7-10/h4-7,11,14H,3,8-9H2,1-2H3,(H,25,26)
InChIKeyQWVZZDHEVZZAHN-UHFFFAOYSA-N
XLogP2.69
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid (CID 142784323) is 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid is CCOC(=O)C=CC1CN(C(=O)OC)CC(c2cc(F)c(F)c(F)c2)N1C(=O)O.
What is the InChIKey of 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is QWVZZDHEVZZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-3-29-15(24)5-4-11-8-22(18(27)28-2)9-14(23(11)17(25)26)10-6-12(19)16(21)13(20)7-10/h4-7,11,14H,3,8-9H2,1-2H3,(H,25,26).
What are the key properties of 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 416.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 142784323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).