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

C22H43ClN2O10S2 — CID 159976840

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C11H21NO5S.C10H19NO3.CH3ClO2S/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;1-5(2,3)4/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3
InChIKeyOFGNUVMMGBIYBP-UHFFFAOYSA-N
MW595.18 g/mol
LogP2.93
Rot. Bonds2

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

tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride (PubChem CID 159976840) has the molecular formula C22H43ClN2O10S2 and a molecular weight of 595.18 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
PubChem CID159976840
Molecular FormulaC22H43ClN2O10S2
Molecular Weight595.18 g/mol
Exact Mass594.20
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C11H21NO5S.C10H19NO3.CH3ClO2S/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;1-5(2,3)4/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3
InChIKeyOFGNUVMMGBIYBP-UHFFFAOYSA-N
XLogP2.93
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(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
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
CID 157999533
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
CID 158227104
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
trans-1-Boc-4-fluoro-3-(methylsulfonyloxy)piperidine
CID 159086346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride (CID 159976840) is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride?
The InChIKey is OFGNUVMMGBIYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H19NO3.CH3ClO2S/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;1-5(2,3)4/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride?
tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride has a molecular weight of 595.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 159976840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).