methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C17H17N3O6 — CID 7493950

IUPACmethyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1
InChIInChI=1S/C17H17N3O6/c1-10(21)20-17(8-13(18-20)15(23)26-3)9-14(22)19(16(17)24)11-5-4-6-12(7-11)25-2/h4-7H,8-9H2,1-3H3/t17-/m1/s1
InChIKeyJLDGVSQCJHFICB-QGZVFWFLSA-N
MW359.34 g/mol
LogP0.48
Rot. Bonds3

About methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7493950) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7493950
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Namemethyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1
InChIInChI=1S/C17H17N3O6/c1-10(21)20-17(8-13(18-20)15(23)26-3)9-14(22)19(16(17)24)11-5-4-6-12(7-11)25-2/h4-7H,8-9H2,1-3H3/t17-/m1/s1
InChIKeyJLDGVSQCJHFICB-QGZVFWFLSA-N
XLogP0.48
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 7493950) is methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1.
What is the InChIKey of methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is JLDGVSQCJHFICB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-10(21)20-17(8-13(18-20)15(23)26-3)9-14(22)19(16(17)24)11-5-4-6-12(7-11)25-2/h4-7H,8-9H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 7493950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).