tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate

C12H23NO7S2 — CID 58898885

IUPACtert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOOOSCS(=O)(=O)N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO7S2/c1-12(2,3)18-11(14)10-5-7-13(8-6-10)22(15,16)9-21-20-19-17-4/h10H,5-9H2,1-4H3
InChIKeyTWEKNPFRXXUXAR-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.49
Rot. Bonds7

About tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate

tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (PubChem CID 58898885) has the molecular formula C12H23NO7S2 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
PubChem CID58898885
Molecular FormulaC12H23NO7S2
Molecular Weight357.45 g/mol
Exact Mass357.09
IUPAC Nametert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOOOSCS(=O)(=O)N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO7S2/c1-12(2,3)18-11(14)10-5-7-13(8-6-10)22(15,16)9-21-20-19-17-4/h10H,5-9H2,1-4H3
InChIKeyTWEKNPFRXXUXAR-UHFFFAOYSA-N
XLogP1.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
Tert-butyl 1-fluorosulfonylpiperidine-4-carboxylate
CID 123725555
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
CID 141650534
Ethyl 1-propan-2-ylsulfonylpiperidine-4-carboxylate
CID 21334237
1-Ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
CID 58898886
2,3-Dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
CID 58898892
Tert-butyl 1-(2-methoxy-2-oxoethyl)sulfinylpiperidine-4-carboxylate
CID 58898900
Tert-butyl 1-(2-methoxy-2-oxoethyl)sulfonylpiperidine-4-carboxylate
CID 58898916
(1-Ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
CID 58898949
1-(1-Methylsulfonylpiperidin-4-yl)ethyl acetate
CID 68524691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (CID 58898885) is tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is COOOSCS(=O)(=O)N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is TWEKNPFRXXUXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO7S2/c1-12(2,3)18-11(14)10-5-7-13(8-6-10)22(15,16)9-21-20-19-17-4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58898885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).