[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate

C22H28N4O7 — CID 16960079

IUPAC[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C22H28N4O7/c1-13-7-9-22(10-8-13)19(29)25(20(30)23-22)24-17(27)12-33-18(28)14-5-6-15(21(2,3)4)16(11-14)26(31)32/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,30)(H,24,27)
InChIKeyQUBBKCFFPMXOKK-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.58
Rot. Bonds5

About [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate

[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate (PubChem CID 16960079) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
PubChem CID16960079
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C22H28N4O7/c1-13-7-9-22(10-8-13)19(29)25(20(30)23-22)24-17(27)12-33-18(28)14-5-6-15(21(2,3)4)16(11-14)26(31)32/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,30)(H,24,27)
InChIKeyQUBBKCFFPMXOKK-UHFFFAOYSA-N
XLogP2.58
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.58
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

[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7382167
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488860
4-(cyclopropylamino)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-nitrobenzamide
CID 16960910
4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239618
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759918
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840553
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523121
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658691
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536014
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16604465
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473

Frequently Asked Questions

What is the IUPAC name of [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The IUPAC name of [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate (CID 16960079) is [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The canonical SMILES for [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate is CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C2=O.
What is the InChIKey of [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The InChIKey is QUBBKCFFPMXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7/c1-13-7-9-22(10-8-13)19(29)25(20(30)23-22)24-17(27)12-33-18(28)14-5-6-15(21(2,3)4)16(11-14)26(31)32/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,30)(H,24,27).
What are the key properties of [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate has a molecular weight of 460.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate is sourced from PubChem (CID 16960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).