tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate

C36H49IN2O8 — CID 167591587

IUPACtert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C(=Ic1ccccc1)C(=O)C2.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CC(=O)C2
InChIInChI=1S/C21H26INO4.C15H23NO4/c1-20(2,3)27-19(26)23-11-9-21(10-12-23)13-16(24)18(17(25)14-21)22-15-7-5-4-6-8-15;1-14(2,3)20-13(19)16-6-4-15(5-7-16)9-11(17)8-12(18)10-15/h4-8H,9-14H2,1-3H3;4-10H2,1-3H3
InChIKeyIMXBCZNXFBJFOP-UHFFFAOYSA-N
MW764.70 g/mol
LogP6.27
Rot. Bonds1

About tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 167591587) has the molecular formula C36H49IN2O8 and a molecular weight of 764.70 g/mol. Its IUPAC name is tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID167591587
Molecular FormulaC36H49IN2O8
Molecular Weight764.70 g/mol
Exact Mass764.25
IUPAC Nametert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C(=Ic1ccccc1)C(=O)C2.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CC(=O)C2
InChIInChI=1S/C21H26INO4.C15H23NO4/c1-20(2,3)27-19(26)23-11-9-21(10-12-23)13-16(24)18(17(25)14-21)22-15-7-5-4-6-8-15;1-14(2,3)20-13(19)16-6-4-15(5-7-16)9-11(17)8-12(18)10-15/h4-8H,9-14H2,1-3H3;4-10H2,1-3H3
InChIKeyIMXBCZNXFBJFOP-UHFFFAOYSA-N
XLogP6.27
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.70
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 7-oxospiro[6,8-dihydroquinoline-5,4'-piperidine]-1'-carboxylate
CID 176821528
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 67354921
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 57385245
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
tert-butyl 2,4-dioxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 155577232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate (CID 167591587) is tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C(=Ic1ccccc1)C(=O)C2.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CC(=O)C2.
What is the InChIKey of tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is IMXBCZNXFBJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26INO4.C15H23NO4/c1-20(2,3)27-19(26)23-11-9-21(10-12-23)13-16(24)18(17(25)14-21)22-15-7-5-4-6-8-15;1-14(2,3)20-13(19)16-6-4-15(5-7-16)9-11(17)8-12(18)10-15/h4-8H,9-14H2,1-3H3;4-10H2,1-3H3.
What are the key properties of tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 764.70 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 167591587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).