benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate

C21H19N3O4 — CID 2004183

IUPACbenzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@]3(C=C(C(=O)OCc4ccccc4)NN3)C2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-14-7-9-16(10-8-14)24-18(25)12-21(20(24)27)11-17(22-23-21)19(26)28-13-15-5-3-2-4-6-15/h2-11,22-23H,12-13H2,1H3/t21-/m1/s1
InChIKeyQDJLKHCQRQWJCQ-OAQYLSRUSA-N
MW377.40 g/mol
LogP1.73
Rot. Bonds4

About benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate

benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate (PubChem CID 2004183) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate
PubChem CID2004183
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namebenzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@]3(C=C(C(=O)OCc4ccccc4)NN3)C2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-14-7-9-16(10-8-14)24-18(25)12-21(20(24)27)11-17(22-23-21)19(26)28-13-15-5-3-2-4-6-15/h2-11,22-23H,12-13H2,1H3/t21-/m1/s1
InChIKeyQDJLKHCQRQWJCQ-OAQYLSRUSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate?
The IUPAC name of benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate (CID 2004183) is benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate.
What is the SMILES notation for benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate?
The canonical SMILES for benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate is Cc1ccc(N2C(=O)C[C@]3(C=C(C(=O)OCc4ccccc4)NN3)C2=O)cc1.
What is the InChIKey of benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate?
The InChIKey is QDJLKHCQRQWJCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-7-9-16(10-8-14)24-18(25)12-21(20(24)27)11-17(22-23-21)19(26)28-13-15-5-3-2-4-6-15/h2-11,22-23H,12-13H2,1H3/t21-/m1/s1.
What are the key properties of benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate?
benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-7-(4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-3-ene-3-carboxylate is sourced from PubChem (CID 2004183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).