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

C22H28N2O5 — CID 4856274

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N2O5/c1-14(18(26)15-7-9-16(10-8-15)21(2,3)4)29-17(25)13-24-19(27)22(23-20(24)28)11-5-6-12-22/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,28)
InChIKeyLVQXFSBXWFKDIY-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.96
Rot. Bonds5

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

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 4856274) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID4856274
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N2O5/c1-14(18(26)15-7-9-16(10-8-15)21(2,3)4)29-17(25)13-24-19(27)22(23-20(24)28)11-5-6-12-22/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,28)
InChIKeyLVQXFSBXWFKDIY-UHFFFAOYSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 4856274) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is LVQXFSBXWFKDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(18(26)15-7-9-16(10-8-15)21(2,3)4)29-17(25)13-24-19(27)22(23-20(24)28)11-5-6-12-22/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,28).
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 400.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 4856274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).