methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H21N3O5 — CID 17396231

About methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17396231) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 17396231
• Molecular Formula: C17H21N3O5
• Molecular Weight: 347.37 g/mol
• Exact Mass: 347.15
• IUPAC Name: methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C
• InChI: InChI=1S/C17H21N3O5/c1-9-12(14(22)25-3)10(2)18-13(9)11(21)8-20-15(23)17(19-16(20)24)6-4-5-7-17/h18H,4-8H2,1-3H3,(H,19,24)
• InChIKey: WEKSLBMMYRBPMB-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.37
LogP ≤ 5	1.47
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 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17396231) is methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C.

What is the InChIKey of methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is WEKSLBMMYRBPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-9-12(14(22)25-3)10(2)18-13(9)11(21)8-20-15(23)17(19-16(20)24)6-4-5-7-17/h18H,4-8H2,1-3H3,(H,19,24).

What are the key properties of methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17396231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).