tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate

C12H23NO6S — CID 141076378

IUPACtert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)CC1OS(C)(=O)=O
InChIInChI=1S/C12H23NO6S/c1-12(2,3)18-11(15)13-6-5-9(8-14)7-10(13)19-20(4,16)17/h9-10,14H,5-8H2,1-4H3
InChIKeyXZEQYNJYHIWKEY-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.93
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 141076378) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID141076378
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)CC1OS(C)(=O)=O
InChIInChI=1S/C12H23NO6S/c1-12(2,3)18-11(15)13-6-5-9(8-14)7-10(13)19-20(4,16)17/h9-10,14H,5-8H2,1-4H3
InChIKeyXZEQYNJYHIWKEY-UHFFFAOYSA-N
XLogP0.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 2765838
tert-Butyl 4-(2-((methanesulfonyl)oxy)ethyl)piperidine-1-carboxylate
CID 15229596
tert-Butyl 4-(2-hydroxyethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 21955304
Tert-butyl 3-fluoro-4-((methylsulfonyloxy)methyl)piperidine-1-carboxylate
CID 53415293
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl (3S,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 95479897
1-Piperidinecarboxylic acid, 3-fluoro-4-[[(methylsulfonyl)oxy]methyl]-, 1,1-dimethylethyl ester, (3R,4R)-rel-
CID 95479898
Tert-butyl 3,3-difluoro-4-(2-(methylsulfonyloxy)ethyl)piperidine-1-carboxylate
CID 121592121
tert-butyl (4R)-3,3-difluoro-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 124298683
tert-butyl (3S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 174994512
tert-butyl (3R,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 95479899
tert-butyl (4S)-3,3-difluoro-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 124298682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate (CID 141076378) is tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)CC1OS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is XZEQYNJYHIWKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-12(2,3)18-11(15)13-6-5-9(8-14)7-10(13)19-20(4,16)17/h9-10,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-2-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 141076378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).