ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate

C14H18N2O4 — CID 167866072

IUPACethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C14H18N2O4/c1-2-20-13(19)8-7-14(8)3-5-16(6-4-14)10-9(15)11(17)12(10)18/h8H,2-7,15H2,1H3
InChIKeyNSMVDSNZZHDRPS-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.03
Rot. Bonds3

About ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate

ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 167866072) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID167866072
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C14H18N2O4/c1-2-20-13(19)8-7-14(8)3-5-16(6-4-14)10-9(15)11(17)12(10)18/h8H,2-7,15H2,1H3
InChIKeyNSMVDSNZZHDRPS-UHFFFAOYSA-N
XLogP0.03
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.03
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 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate (CID 167866072) is ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1CC12CCN(c1c(N)c(=O)c1=O)CC2.
What is the InChIKey of ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is NSMVDSNZZHDRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-20-13(19)8-7-14(8)3-5-16(6-4-14)10-9(15)11(17)12(10)18/h8H,2-7,15H2,1H3.
What are the key properties of ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate?
ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-3,4-dioxocyclobuten-1-yl)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 167866072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).