[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C21H26N2O5 — CID 7821432

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O5/c1-20(2,3)15-8-6-14(7-9-15)16(24)13-28-17(25)12-23-18(26)21(22-19(23)27)10-4-5-11-21/h6-9H,4-5,10-13H2,1-3H3,(H,22,27)
InChIKeyKAAJTFWZWMPDKO-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.57
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821432) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7821432
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O5/c1-20(2,3)15-8-6-14(7-9-15)16(24)13-28-17(25)12-23-18(26)21(22-19(23)27)10-4-5-11-21/h6-9H,4-5,10-13H2,1-3H3,(H,22,27)
InChIKeyKAAJTFWZWMPDKO-UHFFFAOYSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate 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 [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821432) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is KAAJTFWZWMPDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-20(2,3)15-8-6-14(7-9-15)16(24)13-28-17(25)12-23-18(26)21(22-19(23)27)10-4-5-11-21/h6-9H,4-5,10-13H2,1-3H3,(H,22,27).
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 386.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).