tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate

C21H40N2O8S — CID 159384799

IUPACtert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO5S.C10H19NO3/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/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyLLJABIQRDIPZQV-UHFFFAOYSA-N
MW480.62 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 159384799) has the molecular formula C21H40N2O8S and a molecular weight of 480.62 g/mol. Its IUPAC name is tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID159384799
Molecular FormulaC21H40N2O8S
Molecular Weight480.62 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO5S.C10H19NO3/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/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyLLJABIQRDIPZQV-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

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 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 3-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate
CID 144044008
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 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methoxypiperidine-1-carboxylate
CID 157770837
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite
CID 158914072
Tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate
CID 159176548
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 159277641
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 159277642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate (CID 159384799) is tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is LLJABIQRDIPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H19NO3/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/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-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 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 159384799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).