ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate

C13H14N2O4 — CID 565741

IUPACethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2ccco2)C2(CC2)C1
InChIInChI=1S/C13H14N2O4/c1-2-18-12(17)9-8-13(5-6-13)15(14-9)11(16)10-4-3-7-19-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeySEHRTEIVGAEIEV-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.58
Rot. Bonds3

About ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate

ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate (PubChem CID 565741) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate
PubChem CID565741
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2ccco2)C2(CC2)C1
InChIInChI=1S/C13H14N2O4/c1-2-18-12(17)9-8-13(5-6-13)15(14-9)11(16)10-4-3-7-19-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeySEHRTEIVGAEIEV-UHFFFAOYSA-N
XLogP1.58
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate?
The IUPAC name of ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate (CID 565741) is ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate is CCOC(=O)C1=NN(C(=O)c2ccco2)C2(CC2)C1.
What is the InChIKey of ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate?
The InChIKey is SEHRTEIVGAEIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-18-12(17)9-8-13(5-6-13)15(14-9)11(16)10-4-3-7-19-10/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate?
ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-carbonyl)-4,5-diazaspiro[2.4]hept-5-ene-6-carboxylate is sourced from PubChem (CID 565741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).