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

C22H26FN3O4 — CID 20873677

IUPACethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N3CCN(c4ccc(F)cc4)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)17-5-3-16(23)4-6-17/h3-6,15H,2,7-14H2,1H3
InChIKeyYYEOBTBAKAGZPO-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.53
Rot. Bonds5

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

ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 20873677) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID20873677
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N3CCN(c4ccc(F)cc4)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)17-5-3-16(23)4-6-17/h3-6,15H,2,7-14H2,1H3
InChIKeyYYEOBTBAKAGZPO-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

CID 3237895
CID 3237895
CID 5307367
CID 5307367
CID 5309761
CID 5309761
CID 16193829
CID 16193829
CID 16193838
CID 16193838
CID 16194086
CID 16194086
CID 15518521
CID 15518521
CID 15518522
CID 15518522
CID 15518523
CID 15518523
CID 16193868
CID 16193868
CID 172459212
CID 172459212
CID 2859452
CID 2859452

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 20873677) is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is YYEOBTBAKAGZPO-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)17-5-3-16(23)4-6-17/h3-6,15H,2,7-14H2,1H3.
What are the key properties of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(4-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-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20873677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).