methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate

C15H17N3O4 — CID 11141207

About methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate

methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate (PubChem CID 11141207) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
• PubChem CID: 11141207
• Molecular Formula: C15H17N3O4
• Molecular Weight: 303.32 g/mol
• Exact Mass: 303.12
• IUPAC Name: methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@]2(CN1Cc1ccccc1)NC(=O)NC2=O
• InChI: InChI=1S/C15H17N3O4/c1-22-12(19)11-7-15(13(20)16-14(21)17-15)9-18(11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,16,17,20,21)/t11-,15-/m0/s1
• InChIKey: QQEBZNZMTMKRNN-NHYWBVRUSA-N
• XLogP: 0.01
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.32
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate?

The IUPAC name of methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate (CID 11141207) is methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate.

What is the SMILES notation for methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate?

The canonical SMILES for methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1C[C@@]2(CN1Cc1ccccc1)NC(=O)NC2=O.

What is the InChIKey of methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate?

The InChIKey is QQEBZNZMTMKRNN-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-22-12(19)11-7-15(13(20)16-14(21)17-15)9-18(11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,16,17,20,21)/t11-,15-/m0/s1.

What are the key properties of methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate?

methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 11141207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).