ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate

C18H18N2O6 — CID 71909552

IUPACethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1C(=O)NC2(CCOC2)C1=O
InChIInChI=1S/C18H18N2O6/c1-2-25-15(21)14-12(11-5-3-4-6-13(11)26-14)9-20-16(22)18(19-17(20)23)7-8-24-10-18/h3-6H,2,7-10H2,1H3,(H,19,23)
InChIKeyXORBCYNSAFMTIH-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.82
Rot. Bonds4

About ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate

ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 71909552) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID71909552
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Nameethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1C(=O)NC2(CCOC2)C1=O
InChIInChI=1S/C18H18N2O6/c1-2-25-15(21)14-12(11-5-3-4-6-13(11)26-14)9-20-16(22)18(19-17(20)23)7-8-24-10-18/h3-6H,2,7-10H2,1H3,(H,19,23)
InChIKeyXORBCYNSAFMTIH-UHFFFAOYSA-N
XLogP1.82
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566763
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 56542808
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-[[4-(furan-3-carbonyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34830930
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate (CID 71909552) is ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1C(=O)NC2(CCOC2)C1=O.
What is the InChIKey of ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is XORBCYNSAFMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-25-15(21)14-12(11-5-3-4-6-13(11)26-14)9-20-16(22)18(19-17(20)23)7-8-24-10-18/h3-6H,2,7-10H2,1H3,(H,19,23).
What are the key properties of ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71909552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).