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

C40H52N4O10 — CID 159984219

IUPACditert-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
SMILESCOc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.COc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1
InChIInChI=1S/C25H34N2O7.C15H18N2O3/c1-23(2,3)33-21(30)26-19(28)25(27(20(26)29)22(31)34-24(4,5)6)14-12-17(13-15-25)16-8-10-18(32-7)11-9-16;1-20-12-4-2-10(3-5-12)11-6-8-15(9-7-11)13(18)16-14(19)17-15/h8-11,17H,12-15H2,1-7H3;2-5,11H,6-9H2,1H3,(H2,16,17,18,19)
InChIKeyOGCZCCZNJPAQDX-UHFFFAOYSA-N
MW748.87 g/mol
LogP7.16
Rot. Bonds4

About 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

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 (PubChem CID 159984219) has the molecular formula C40H52N4O10 and a molecular weight of 748.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID159984219
Molecular FormulaC40H52N4O10
Molecular Weight748.87 g/mol
Exact Mass748.37
IUPAC Nameditert-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
SMILESCOc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.COc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1
InChIInChI=1S/C25H34N2O7.C15H18N2O3/c1-23(2,3)33-21(30)26-19(28)25(27(20(26)29)22(31)34-24(4,5)6)14-12-17(13-15-25)16-8-10-18(32-7)11-9-16;1-20-12-4-2-10(3-5-12)11-6-8-15(9-7-11)13(18)16-14(19)17-15/h8-11,17H,12-15H2,1-7H3;2-5,11H,6-9H2,1H3,(H2,16,17,18,19)
InChIKeyOGCZCCZNJPAQDX-UHFFFAOYSA-N
XLogP7.16
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.87
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate
CID 23573676
tert-butyl 1-methyl-2,4-dioxo-8-(4-propan-2-yloxyphenyl)-1,3-diazaspiro[4.5]decane-3-carboxylate
CID 147975531
N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 136534380
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 154717007
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 167647528
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272
tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.COc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1.
What is the InChIKey of 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?
The InChIKey is OGCZCCZNJPAQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7.C15H18N2O3/c1-23(2,3)33-21(30)26-19(28)25(27(20(26)29)22(31)34-24(4,5)6)14-12-17(13-15-25)16-8-10-18(32-7)11-9-16;1-20-12-4-2-10(3-5-12)11-6-8-15(9-7-11)13(18)16-14(19)17-15/h8-11,17H,12-15H2,1-7H3;2-5,11H,6-9H2,1H3,(H2,16,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 748.87 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159984219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).