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

C15H23N3O5 — CID 46260479

IUPACethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCCOC)c(=O)c2=O)CC1
InChIInChI=1S/C15H23N3O5/c1-3-23-15(21)18-8-6-17(7-9-18)12-11(13(19)14(12)20)16-5-4-10-22-2/h16H,3-10H2,1-2H3
InChIKeyGQVYIRDEGMKCQU-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.01
Rot. Bonds7

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

ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260479) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260479
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nameethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCCOC)c(=O)c2=O)CC1
InChIInChI=1S/C15H23N3O5/c1-3-23-15(21)18-8-6-17(7-9-18)12-11(13(19)14(12)20)16-5-4-10-22-2/h16H,3-10H2,1-2H3
InChIKeyGQVYIRDEGMKCQU-UHFFFAOYSA-N
XLogP0.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260479) is ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCCOC)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is GQVYIRDEGMKCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-3-23-15(21)18-8-6-17(7-9-18)12-11(13(19)14(12)20)16-5-4-10-22-2/h16H,3-10H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methoxypropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).