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

C42H56N4O10 — CID 161293018

IUPACditert-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
SMILESCCOc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.CCOc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1
InChIInChI=1S/C26H36N2O7.C16H20N2O3/c1-8-33-19-11-9-17(10-12-19)18-13-15-26(16-14-18)20(29)27(22(31)34-24(2,3)4)21(30)28(26)23(32)35-25(5,6)7;1-2-21-13-5-3-11(4-6-13)12-7-9-16(10-8-12)14(19)17-15(20)18-16/h9-12,18H,8,13-16H2,1-7H3;3-6,12H,2,7-10H2,1H3,(H2,17,18,19,20)
InChIKeyVGPNAIWGPSSAHW-UHFFFAOYSA-N
MW776.93 g/mol
LogP7.94
Rot. Bonds6

About 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

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 (PubChem CID 161293018) has the molecular formula C42H56N4O10 and a molecular weight of 776.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID161293018
Molecular FormulaC42H56N4O10
Molecular Weight776.93 g/mol
Exact Mass776.40
IUPAC Nameditert-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
SMILESCCOc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.CCOc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1
InChIInChI=1S/C26H36N2O7.C16H20N2O3/c1-8-33-19-11-9-17(10-12-19)18-13-15-26(16-14-18)20(29)27(22(31)34-24(2,3)4)21(30)28(26)23(32)35-25(5,6)7;1-2-21-13-5-3-11(4-6-13)12-7-9-16(10-8-12)14(19)17-15(20)18-16/h9-12,18H,8,13-16H2,1-7H3;3-6,12H,2,7-10H2,1H3,(H2,17,18,19,20)
InChIKeyVGPNAIWGPSSAHW-UHFFFAOYSA-N
XLogP7.94
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.CCOc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1.
What is the InChIKey of 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?
The InChIKey is VGPNAIWGPSSAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7.C16H20N2O3/c1-8-33-19-11-9-17(10-12-19)18-13-15-26(16-14-18)20(29)27(22(31)34-24(2,3)4)21(30)28(26)23(32)35-25(5,6)7;1-2-21-13-5-3-11(4-6-13)12-7-9-16(10-8-12)14(19)17-15(20)18-16/h9-12,18H,8,13-16H2,1-7H3;3-6,12H,2,7-10H2,1H3,(H2,17,18,19,20).
What are the key properties of 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?
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 has a molecular weight of 776.93 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161293018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).