tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate

C21H40N2O8S — CID 158081515

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO5S.C10H19NO3/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyFMZWSBCCYAUNIQ-UHFFFAOYSA-N
MW480.62 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 158081515) has the molecular formula C21H40N2O8S and a molecular weight of 480.62 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID158081515
Molecular FormulaC21H40N2O8S
Molecular Weight480.62 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO5S.C10H19NO3/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyFMZWSBCCYAUNIQ-UHFFFAOYSA-N
XLogP2.74
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-BOC4-hydroxy-piperidine mesylate
CID 17918402
Tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87145040
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 88160354
Tert-butyl 4-(1-acetyl-4-methylsulfonyloxypiperidin-1-ium-1-yl)piperidine-1-carboxylate
CID 91584526
Tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid
CID 144599491
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane
CID 157739947
Tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;piperidin-4-ol
CID 157763033
Tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate
CID 157880902
Piperidin-4-ol;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 157918397
Tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidine-1-carboxylic acid
CID 158121025
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;methyl thiohypochlorite
CID 158914072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate (CID 158081515) is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is FMZWSBCCYAUNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H19NO3/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 158081515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).