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

C15H23N3O4 — CID 23565414

IUPACtert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCN(C)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1=O
InChIInChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-10(16(4)5)12(19)13(11)20/h6-9H2,1-5H3
InChIKeyCMHXLLSUPWJQGG-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.41
Rot. Bonds2

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

tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 23565414) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID23565414
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCN(C)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1=O
InChIInChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-10(16(4)5)12(19)13(11)20/h6-9H2,1-5H3
InChIKeyCMHXLLSUPWJQGG-UHFFFAOYSA-N
XLogP0.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[2-(butylamino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 9550910
Ethyl 4-{2-[4-(ethoxycarbonyl)piperazin-1-YL]-3,4-dioxocyclobut-1-EN-1-YL}piperazine-1-carboxylate
CID 16193958
Ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260453
Ethyl 4-{2-[(butan-2-YL)amino]-3,4-dioxocyclobut-1-EN-1-YL}piperazine-1-carboxylate
CID 46260447
Ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate
CID 46260461
Ethyl 4-{2-[[2-(dimethylamino)ethyl](ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
CID 46260467
Ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260468
Ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260473
Ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 46260477
Ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260479
Ethyl 4-(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate
CID 46260483
Ethyl 4-(2-{[2-(dimethylamino)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carboxylate
CID 46374704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 23565414) is tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CN(C)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1=O.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is CMHXLLSUPWJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-10(16(4)5)12(19)13(11)20/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23565414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).