ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C17H27N3O4 — CID 46260453

IUPACethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCCN(CCC)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C17H27N3O4/c1-4-7-18(8-5-2)13-14(16(22)15(13)21)19-9-11-20(12-10-19)17(23)24-6-3/h4-12H2,1-3H3
InChIKeyRACOOZMSUCDETA-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.19
Rot. Bonds7

About ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260453) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260453
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nameethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCCN(CCC)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C17H27N3O4/c1-4-7-18(8-5-2)13-14(16(22)15(13)21)19-9-11-20(12-10-19)17(23)24-6-3/h4-12H2,1-3H3
InChIKeyRACOOZMSUCDETA-UHFFFAOYSA-N
XLogP1.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260453) is ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCCN(CCC)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O.
What is the InChIKey of ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is RACOOZMSUCDETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-4-7-18(8-5-2)13-14(16(22)15(13)21)19-9-11-20(12-10-19)17(23)24-6-3/h4-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).