tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate

C18H33N2O6S+ — CID 91584526

IUPACtert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate
SMILESCC(=O)[N+]1(C2CCN(C(=O)OC(C)(C)C)CC2)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C18H33N2O6S/c1-14(21)20(12-8-16(9-13-20)26-27(5,23)24)15-6-10-19(11-7-15)17(22)25-18(2,3)4/h15-16H,6-13H2,1-5H3/q+1
InChIKeyFCHJLIBKPNLYSR-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate

tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate (PubChem CID 91584526) has the molecular formula C18H33N2O6S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate
PubChem CID91584526
Molecular FormulaC18H33N2O6S+
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Nametert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate
SMILESCC(=O)[N+]1(C2CCN(C(=O)OC(C)(C)C)CC2)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C18H33N2O6S/c1-14(21)20(12-8-16(9-13-20)26-27(5,23)24)15-6-10-19(11-7-15)17(22)25-18(2,3)4/h15-16H,6-13H2,1-5H3/q+1
InChIKeyFCHJLIBKPNLYSR-UHFFFAOYSA-N
XLogP1.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-{2-[4-(mesyloxy)piperidin-1-YL]-2-oxoethyl}piperidine-1-carboxylate
CID 11682864
Tert-butyl 4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 58035180
Tert-butyl 4-[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 58035339
Tert-butyl 4-(cyclohexyl{2-[(methylsulphonyl)oxy]ethyl}amino)piperidine-1-carboxylate
CID 86614290
Tert-butyl 4-(4-methylsulfonyloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 89006269
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
trans-1-Boc-4-fluoro-3-(methylsulfonyloxy)piperidine
CID 159086346
tert-butyl (3S,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl (3R,4S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 159086347
Tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
Tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 161341480
Tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 166047903
Tert-butyl 4-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 171108077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate (CID 91584526) is tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate is CC(=O)[N+]1(C2CCN(C(=O)OC(C)(C)C)CC2)CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate?
The InChIKey is FCHJLIBKPNLYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N2O6S/c1-14(21)20(12-8-16(9-13-20)26-27(5,23)24)15-6-10-19(11-7-15)17(22)25-18(2,3)4/h15-16H,6-13H2,1-5H3/q+1.
What are the key properties of tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91584526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).