methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate

C21H23F3N2O5 — CID 67465155

IUPACmethyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
SMILESC=CCC(=O)N1C(/C=C/C(=O)OCC)CN(C(=O)OC)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H23F3N2O5/c1-4-6-18(27)26-14(7-8-19(28)31-5-2)11-25(21(29)30-3)12-17(26)13-9-15(22)20(24)16(23)10-13/h4,7-10,14,17H,1,5-6,11-12H2,2-3H3/b8-7+
InChIKeyYDXRDCWZGIPHRZ-BQYQJAHWSA-N
MW440.42 g/mol
LogP3.12
Rot. Bonds6

About methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate

methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate (PubChem CID 67465155) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
PubChem CID67465155
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Namemethyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
SMILESC=CCC(=O)N1C(/C=C/C(=O)OCC)CN(C(=O)OC)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H23F3N2O5/c1-4-6-18(27)26-14(7-8-19(28)31-5-2)11-25(21(29)30-3)12-17(26)13-9-15(22)20(24)16(23)10-13/h4,7-10,14,17H,1,5-6,11-12H2,2-3H3/b8-7+
InChIKeyYDXRDCWZGIPHRZ-BQYQJAHWSA-N
XLogP3.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate (CID 67465155) is methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate is C=CCC(=O)N1C(/C=C/C(=O)OCC)CN(C(=O)OC)CC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The InChIKey is YDXRDCWZGIPHRZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-4-6-18(27)26-14(7-8-19(28)31-5-2)11-25(21(29)30-3)12-17(26)13-9-15(22)20(24)16(23)10-13/h4,7-10,14,17H,1,5-6,11-12H2,2-3H3/b8-7+.
What are the key properties of methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate has a molecular weight of 440.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 67465155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).