ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C22H26FN3O4 — CID 20873681

IUPACethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C22H26FN3O4/c1-2-30-22(29)15-7-9-25(10-8-15)18-19(21(28)20(18)27)26-13-11-24(12-14-26)17-6-4-3-5-16(17)23/h3-6,15H,2,7-14H2,1H3
InChIKeyWOEHAWWUEJADOT-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.53
Rot. Bonds5

About ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 20873681) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID20873681
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Nameethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C22H26FN3O4/c1-2-30-22(29)15-7-9-25(10-8-15)18-19(21(28)20(18)27)26-13-11-24(12-14-26)17-6-4-3-5-16(17)23/h3-6,15H,2,7-14H2,1H3
InChIKeyWOEHAWWUEJADOT-UHFFFAOYSA-N
XLogP1.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxo-1-cyclobutenyl]-4-piperidinecarboxylic acid ethyl ester
CID 3237895
Ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 5307367
Ethyl 1-(3,4-dioxo-2-{[2-(4-phenylpiperazin-1-yl)ethyl]amino}cyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 5309761
Ethyl 4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
CID 16193829
Ethyl 1-[2-({2-[ethyl(phenyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 16193838
Ethyl 1-(2-{[4-(dimethylamino)benzyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 16194086
Methyl 1-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-4-carboxylate
CID 15518521
Methyl 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidine-4-carboxylate
CID 15518522
Methyl 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
CID 15518523
Ethyl 4-{2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
CID 16193868
ethyl 1-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
CID 172459212
Ethyl 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 2859452

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 20873681) is ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is WOEHAWWUEJADOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-2-30-22(29)15-7-9-25(10-8-15)18-19(21(28)20(18)27)26-13-11-24(12-14-26)17-6-4-3-5-16(17)23/h3-6,15H,2,7-14H2,1H3.
What are the key properties of ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20873681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).