tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane

C20H41NO6S — CID 144606682

IUPACtert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCC2(CCC(COS(C)(=O)=O)CO2)CC1
InChIInChI=1S/C16H29NO6S.2C2H6/c1-15(2,3)23-14(18)17-9-7-16(8-10-17)6-5-13(11-21-16)12-22-24(4,19)20;2*1-2/h13H,5-12H2,1-4H3;2*1-2H3
InChIKeyXDZDFGUOVXDQCK-UHFFFAOYSA-N
MW423.62 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane

tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane (PubChem CID 144606682) has the molecular formula C20H41NO6S and a molecular weight of 423.62 g/mol. Its IUPAC name is tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
PubChem CID144606682
Molecular FormulaC20H41NO6S
Molecular Weight423.62 g/mol
Exact Mass423.27
IUPAC Nametert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCC2(CCC(COS(C)(=O)=O)CO2)CC1
InChIInChI=1S/C16H29NO6S.2C2H6/c1-15(2,3)23-14(18)17-9-7-16(8-10-17)6-5-13(11-21-16)12-22-24(4,19)20;2*1-2/h13H,5-12H2,1-4H3;2*1-2H3
InChIKeyXDZDFGUOVXDQCK-UHFFFAOYSA-N
XLogP4.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 86657867
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane (CID 144606682) is tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCC2(CCC(COS(C)(=O)=O)CO2)CC1.
What is the InChIKey of tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane?
The InChIKey is XDZDFGUOVXDQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6S.2C2H6/c1-15(2,3)23-14(18)17-9-7-16(8-10-17)6-5-13(11-21-16)12-22-24(4,19)20;2*1-2/h13H,5-12H2,1-4H3;2*1-2H3.
What are the key properties of tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane?
tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane has a molecular weight of 423.62 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane is sourced from PubChem (CID 144606682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).