ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate

C24H31ClN2O6 — CID 23573676

IUPACditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)N(C(=O)OC(C)(C)C)C2(CCC(c3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C24H31ClN2O6/c1-22(2,3)32-20(30)26-18(28)24(27(19(26)29)21(31)33-23(4,5)6)13-11-16(12-14-24)15-7-9-17(25)10-8-15/h7-10,16H,11-14H2,1-6H3
InChIKeyICTRKALLJDWEJD-UHFFFAOYSA-N
MW478.97 g/mol
LogP5.87
Rot. Bonds1

About ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate

ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate (PubChem CID 23573676) has the molecular formula C24H31ClN2O6 and a molecular weight of 478.97 g/mol. Its IUPAC name is ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate
PubChem CID23573676
Molecular FormulaC24H31ClN2O6
Molecular Weight478.97 g/mol
Exact Mass478.19
IUPAC Nameditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)N(C(=O)OC(C)(C)C)C2(CCC(c3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C24H31ClN2O6/c1-22(2,3)32-20(30)26-18(28)24(27(19(26)29)21(31)33-23(4,5)6)13-11-16(12-14-24)15-7-9-17(25)10-8-15/h7-10,16H,11-14H2,1-6H3
InChIKeyICTRKALLJDWEJD-UHFFFAOYSA-N
XLogP5.87
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.97
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 8-(4-methoxyphenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate;8-(4-methoxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 159984219
ditert-butyl 8-(4-ethoxyphenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate;8-(4-ethoxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 161293018
tert-butyl 1-methyl-2,4-dioxo-8-(4-propan-2-yloxyphenyl)-1,3-diazaspiro[4.5]decane-3-carboxylate
CID 147975531
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
CID 18516358
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate (CID 23573676) is ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)N(C(=O)OC(C)(C)C)C2(CCC(c3ccc(Cl)cc3)CC2)C1=O.
What is the InChIKey of ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate?
The InChIKey is ICTRKALLJDWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O6/c1-22(2,3)32-20(30)26-18(28)24(27(19(26)29)21(31)33-23(4,5)6)13-11-16(12-14-24)15-7-9-17(25)10-8-15/h7-10,16H,11-14H2,1-6H3.
What are the key properties of ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate?
ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate has a molecular weight of 478.97 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate is sourced from PubChem (CID 23573676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).