ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H35N3O7 — CID 16601577

About ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16601577) has the molecular formula C25H35N3O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 16601577
• Molecular Formula: C25H35N3O7
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.25
• IUPAC Name: ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1C
• InChI: InChI=1S/C25H35N3O7/c1-7-34-21(31)20-14(2)19(15(3)26-20)17(29)13-35-18(30)12-28-22(32)25(27-23(28)33)10-8-16(9-11-25)24(4,5)6/h16,26H,7-13H2,1-6H3,(H,27,33)
• InChIKey: IKSKEJOCXGBZCU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16601577) is ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1C.

What is the InChIKey of ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is IKSKEJOCXGBZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-7-34-21(31)20-14(2)19(15(3)26-20)17(29)13-35-18(30)12-28-22(32)25(27-23(28)33)10-8-16(9-11-25)24(4,5)6/h16,26H,7-13H2,1-6H3,(H,27,33).

What are the key properties of ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16601577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).