ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate

C17H26N4O4 — CID 46260488

IUPACethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCN3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H26N4O4/c1-2-25-17(24)21-11-9-20(10-12-21)14-13(15(22)16(14)23)18-5-8-19-6-3-4-7-19/h18H,2-12H2,1H3
InChIKeyGJBKAJPCUNPFLI-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.07
Rot. Bonds6

About ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260488) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260488
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nameethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCN3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H26N4O4/c1-2-25-17(24)21-11-9-20(10-12-21)14-13(15(22)16(14)23)18-5-8-19-6-3-4-7-19/h18H,2-12H2,1H3
InChIKeyGJBKAJPCUNPFLI-UHFFFAOYSA-N
XLogP0.07
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate (CID 46260488) is ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCN3CCCC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is GJBKAJPCUNPFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-2-25-17(24)21-11-9-20(10-12-21)14-13(15(22)16(14)23)18-5-8-19-6-3-4-7-19/h18H,2-12H2,1H3.
What are the key properties of ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).