ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate

C15H21N3O4 — CID 46260461

IUPACethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C15H21N3O4/c1-2-22-15(21)18-9-7-17(8-10-18)12-11(13(19)14(12)20)16-5-3-4-6-16/h2-10H2,1H3
InChIKeyMCQKQOBJMZFZMZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.16
Rot. Bonds3

About ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate

ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate (PubChem CID 46260461) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate
PubChem CID46260461
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C15H21N3O4/c1-2-22-15(21)18-9-7-17(8-10-18)12-11(13(19)14(12)20)16-5-3-4-6-16/h2-10H2,1H3
InChIKeyMCQKQOBJMZFZMZ-UHFFFAOYSA-N
XLogP0.16
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.16
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-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate (CID 46260461) is ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N3CCCC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate?
The InChIKey is MCQKQOBJMZFZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-2-22-15(21)18-9-7-17(8-10-18)12-11(13(19)14(12)20)16-5-3-4-6-16/h2-10H2,1H3.
What are the key properties of ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate?
ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46260461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).