tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C19H21FN2O4 — CID 88563088

IUPACtert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(-c3ccc(F)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21FN2O4/c1-19(2,3)26-18(25)22-10-8-21(9-11-22)15-14(16(23)17(15)24)12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyIZYDPWHWZPIRAZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 88563088) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID88563088
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(-c3ccc(F)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H21FN2O4/c1-19(2,3)26-18(25)22-10-8-21(9-11-22)15-14(16(23)17(15)24)12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyIZYDPWHWZPIRAZ-UHFFFAOYSA-N
XLogP2.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
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CID 58817714
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CID 178099488
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 71519345
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CID 168964916
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 88563088) is tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(-c3ccc(F)cc3)c(=O)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is IZYDPWHWZPIRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-19(2,3)26-18(25)22-10-8-21(9-11-22)15-14(16(23)17(15)24)12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 88563088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).