8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H37N3O4S — CID 18142259

IUPAC8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN(CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H37N3O4S/c1-15(2)12-23(17-8-11-29(27,28)13-17)14-24-18(25)21(22-19(24)26)9-6-16(7-10-21)20(3,4)5/h15-17H,6-14H2,1-5H3,(H,22,26)
InChIKeyWYSBJTHBLVKGDD-UHFFFAOYSA-N
MW427.61 g/mol
LogP2.62
Rot. Bonds5

About 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 18142259) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID18142259
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN(CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H37N3O4S/c1-15(2)12-23(17-8-11-29(27,28)13-17)14-24-18(25)21(22-19(24)26)9-6-16(7-10-21)20(3,4)5/h15-17H,6-14H2,1-5H3,(H,22,26)
InChIKeyWYSBJTHBLVKGDD-UHFFFAOYSA-N
XLogP2.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605440
3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281374
8-tert-butyl-3-[[cyclopentyl(cyclopropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31979321
(5S,6S)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98432635
4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione
CID 18275962
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 55311518
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7610071
5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione
CID 42933840
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
(5R)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242313
(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242321
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 42973552

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 18142259) is 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)CN(CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is WYSBJTHBLVKGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-15(2)12-23(17-8-11-29(27,28)13-17)14-24-18(25)21(22-19(24)26)9-6-16(7-10-21)20(3,4)5/h15-17H,6-14H2,1-5H3,(H,22,26).
What are the key properties of 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 427.61 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18142259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).