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

C17H27N3O5 — CID 5309961

IUPACethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCCOC(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C17H27N3O5/c1-4-24-17(23)20-9-7-19(8-10-20)14-13(15(21)16(14)22)18-6-5-11-25-12(2)3/h12,18H,4-11H2,1-3H3
InChIKeyPWIMOTIRQWQBPO-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.79
Rot. Bonds8

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

ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 5309961) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID5309961
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCCOC(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C17H27N3O5/c1-4-24-17(23)20-9-7-19(8-10-20)14-13(15(21)16(14)22)18-6-5-11-25-12(2)3/h12,18H,4-11H2,1-3H3
InChIKeyPWIMOTIRQWQBPO-UHFFFAOYSA-N
XLogP0.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.79
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'}

Analyze ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate (CID 5309961) is ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCCOC(C)C)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is PWIMOTIRQWQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-4-24-17(23)20-9-7-19(8-10-20)14-13(15(21)16(14)22)18-6-5-11-25-12(2)3/h12,18H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[3,4-dioxo-2-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 0.79, 8 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-(3-propan-2-yloxypropylamino)cyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5309961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).