ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C20H27N3O5 — CID 7998689

IUPACethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C20H27N3O5/c1-4-28-17(25)16-13(3)21-12(2)15(16)14(24)11-23-18(26)20(22-19(23)27)9-7-5-6-8-10-20/h21H,4-11H2,1-3H3,(H,22,27)
InChIKeyGOASHPKWARSEGK-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7998689) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7998689
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C20H27N3O5/c1-4-28-17(25)16-13(3)21-12(2)15(16)14(24)11-23-18(26)20(22-19(23)27)9-7-5-6-8-10-20/h21H,4-11H2,1-3H3,(H,22,27)
InChIKeyGOASHPKWARSEGK-UHFFFAOYSA-N
XLogP2.64
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-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 ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7998689) is ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O.
What is the InChIKey of ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GOASHPKWARSEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-28-17(25)16-13(3)21-12(2)15(16)14(24)11-23-18(26)20(22-19(23)27)9-7-5-6-8-10-20/h21H,4-11H2,1-3H3,(H,22,27).
What are the key properties of ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7998689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).