tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate

C13H22INO5S — CID 166118382

IUPACtert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(OCCOSOI)C2)C1
InChIInChI=1S/C13H22INO5S/c1-12(2,3)19-11(16)15-8-13(9-15)6-10(7-13)17-4-5-18-21-20-14/h10H,4-9H2,1-3H3
InChIKeyKBSRHFPCXKYHQK-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166118382) has the molecular formula C13H22INO5S and a molecular weight of 431.29 g/mol. Its IUPAC name is tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166118382
Molecular FormulaC13H22INO5S
Molecular Weight431.29 g/mol
Exact Mass431.03
IUPAC Nametert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(OCCOSOI)C2)C1
InChIInChI=1S/C13H22INO5S/c1-12(2,3)19-11(16)15-8-13(9-15)6-10(7-13)17-4-5-18-21-20-14/h10H,4-9H2,1-3H3
InChIKeyKBSRHFPCXKYHQK-UHFFFAOYSA-N
XLogP3.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid
CID 178200974
tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021
tert-butyl 2-methoxy-8-azadispiro[3.1.36.14]decane-8-carboxylate
CID 167742184
tert-butyl 6-(2-oxopropyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172586842
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 177337807
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
tert-butyl 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate (CID 166118382) is tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(OCCOSOI)C2)C1.
What is the InChIKey of tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is KBSRHFPCXKYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INO5S/c1-12(2,3)19-11(16)15-8-13(9-15)6-10(7-13)17-4-5-18-21-20-14/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 431.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166118382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).