tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite

C22H43ClN2O8S2 — CID 158914072

IUPACtert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](OS(C)(=O)=O)C1.CSCl
InChIInChI=1S/C11H21NO5S.C10H19NO3.CH3ClS/c1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-3-2/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3/t9-;8-;/m11./s1
InChIKeyJGZVGNBYLOBOHH-VOWNYPQQSA-N
MW563.18 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite

tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite (PubChem CID 158914072) has the molecular formula C22H43ClN2O8S2 and a molecular weight of 563.18 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite.

Molecular Properties

Compound Nametert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite
PubChem CID158914072
Molecular FormulaC22H43ClN2O8S2
Molecular Weight563.18 g/mol
Exact Mass562.21
IUPAC Nametert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](OS(C)(=O)=O)C1.CSCl
InChIInChI=1S/C11H21NO5S.C10H19NO3.CH3ClS/c1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-3-2/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3/t9-;8-;/m11./s1
InChIKeyJGZVGNBYLOBOHH-VOWNYPQQSA-N
XLogP4.24
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.18
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 88160354
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypiperidine-1-carboxylate;(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxypiperidine-1-carboxylic acid;tris(2-methylpropane)
CID 141485998
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane
CID 157739947
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
CID 157999533
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
Tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 158569533
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384797
tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384798
Tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384799
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
CID 159976840
CID 160930132
CID 160930132
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane
CID 161234889

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite?
The IUPAC name of tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite (CID 158914072) is tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite.
What is the SMILES notation for tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite?
The canonical SMILES for tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite is CC(C)(C)OC(=O)N1CCC[C@@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](OS(C)(=O)=O)C1.CSCl.
What is the InChIKey of tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite?
The InChIKey is JGZVGNBYLOBOHH-VOWNYPQQSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H19NO3.CH3ClS/c1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-3-2/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3/t9-;8-;/m11./s1.
What are the key properties of tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite?
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite has a molecular weight of 563.18 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite is sourced from PubChem (CID 158914072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).