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

C15H23N3O4 — CID 46260447

IUPACethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NC(C)CC)c(=O)c2=O)CC1
InChIInChI=1S/C15H23N3O4/c1-4-10(3)16-11-12(14(20)13(11)19)17-6-8-18(9-7-17)15(21)22-5-2/h10,16H,4-9H2,1-3H3
InChIKeyKPPQFNIRQQGPFG-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.77
Rot. Bonds5

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

ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260447) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260447
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nameethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NC(C)CC)c(=O)c2=O)CC1
InChIInChI=1S/C15H23N3O4/c1-4-10(3)16-11-12(14(20)13(11)19)17-6-8-18(9-7-17)15(21)22-5-2/h10,16H,4-9H2,1-3H3
InChIKeyKPPQFNIRQQGPFG-UHFFFAOYSA-N
XLogP0.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
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-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260447) is ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NC(C)CC)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is KPPQFNIRQQGPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-10(3)16-11-12(14(20)13(11)19)17-6-8-18(9-7-17)15(21)22-5-2/h10,16H,4-9H2,1-3H3.
What are the key properties of ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).