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

C15H15N3O5 — CID 947029

IUPACmethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1
InChIInChI=1S/C15H15N3O5/c1-22-10-5-3-4-9(6-10)18-12(19)8-15(14(18)21)7-11(16-17-15)13(20)23-2/h3-6,17H,7-8H2,1-2H3/t15-/m1/s1
InChIKeyPUUGHXZJNHUIGS-OAHLLOKOSA-N
MW317.30 g/mol
LogP0.22
Rot. Bonds3

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

methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 947029) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID947029
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namemethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1
InChIInChI=1S/C15H15N3O5/c1-22-10-5-3-4-9(6-10)18-12(19)8-15(14(18)21)7-11(16-17-15)13(20)23-2/h3-6,17H,7-8H2,1-2H3/t15-/m1/s1
InChIKeyPUUGHXZJNHUIGS-OAHLLOKOSA-N
XLogP0.22
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 5170284
methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 948299
methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7493950
ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate
CID 95988604
2-(3-methoxyphenyl)-2,9-diazaspiro[4.5]decane-1,3-dione
CID 118741544
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115003951
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
N-[(4R)-1-(3-methoxyphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]butanamide
CID 42581639
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
CID 10578710
4-(3-methoxyphenyl)piperazine-2,6-dione
CID 63788375
1-(3-methoxyphenyl)-3-methylidenepyrrolidine-2,5-dione
CID 14449114
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 947029) is methyl (5R)-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)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1.
What is the InChIKey of methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is PUUGHXZJNHUIGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-22-10-5-3-4-9(6-10)18-12(19)8-15(14(18)21)7-11(16-17-15)13(20)23-2/h3-6,17H,7-8H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 947029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).