[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

C20H24N4O7 — CID 55444150

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O7/c1-13(17(26)21-14-5-7-15(8-6-14)24(29)30)31-16(25)9-12-23-18(27)20(22-19(23)28)10-3-2-4-11-20/h5-8,13H,2-4,9-12H2,1H3,(H,21,26)(H,22,28)
InChIKeyFUOMSOMJKBCJHY-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.11
Rot. Bonds7

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (PubChem CID 55444150) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
PubChem CID55444150
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O7/c1-13(17(26)21-14-5-7-15(8-6-14)24(29)30)31-16(25)9-12-23-18(27)20(22-19(23)28)10-3-2-4-11-20/h5-8,13H,2-4,9-12H2,1H3,(H,21,26)(H,22,28)
InChIKeyFUOMSOMJKBCJHY-UHFFFAOYSA-N
XLogP2.11
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 9384356
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444076
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 27537627
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 25409091
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703286
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 45355052
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 51571315
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7898127
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386255
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 4854974
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 8965336

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (CID 55444150) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is CC(OC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is FUOMSOMJKBCJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7/c1-13(17(26)21-14-5-7-15(8-6-14)24(29)30)31-16(25)9-12-23-18(27)20(22-19(23)28)10-3-2-4-11-20/h5-8,13H,2-4,9-12H2,1H3,(H,21,26)(H,22,28).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 432.43 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 55444150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).