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

C19H22N2O5 — CID 24686253

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C19H22N2O5/c1-12-5-7-14(8-6-12)16(23)13(2)26-15(22)11-21-17(24)19(20-18(21)25)9-3-4-10-19/h5-8,13H,3-4,9-11H2,1-2H3,(H,20,25)
InChIKeyFIXGJFFXAJEYFK-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.97
Rot. Bonds5

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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 24686253) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID24686253
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C19H22N2O5/c1-12-5-7-14(8-6-12)16(23)13(2)26-15(22)11-21-17(24)19(20-18(21)25)9-3-4-10-19/h5-8,13H,3-4,9-11H2,1-2H3,(H,20,25)
InChIKeyFIXGJFFXAJEYFK-UHFFFAOYSA-N
XLogP1.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.97
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-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 24686253) is [1-(4-methylphenyl)-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-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is FIXGJFFXAJEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-12-5-7-14(8-6-12)16(23)13(2)26-15(22)11-21-17(24)19(20-18(21)25)9-3-4-10-19/h5-8,13H,3-4,9-11H2,1-2H3,(H,20,25).
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 358.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 24686253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).