tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

C25H48N2O8S — CID 161359152

IUPACtert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCO.CC(C)(C)OC(=O)N1CCCCC1CCOS(C)(=O)=O
InChIInChI=1S/C13H25NO5S.C12H23NO3/c1-13(2,3)19-12(15)14-9-6-5-7-11(14)8-10-18-20(4,16)17;1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3
InChIKeyVOYBRPBUTDSWAI-UHFFFAOYSA-N
MW536.73 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (PubChem CID 161359152) has the molecular formula C25H48N2O8S and a molecular weight of 536.73 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
PubChem CID161359152
Molecular FormulaC25H48N2O8S
Molecular Weight536.73 g/mol
Exact Mass536.31
IUPAC Nametert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCO.CC(C)(C)OC(=O)N1CCCCC1CCOS(C)(=O)=O
InChIInChI=1S/C13H25NO5S.C12H23NO3/c1-13(2,3)19-12(15)14-9-6-5-7-11(14)8-10-18-20(4,16)17;1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3
InChIKeyVOYBRPBUTDSWAI-UHFFFAOYSA-N
XLogP4.30
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.73
LogP ≤ 54.30
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 (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158067862
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
CID 159976840
Tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
CID 161166541
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 161252080
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2S)-2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 161359151
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 161799728
tert-butyl (2R)-2-[2-hydroxy-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propyl]piperidine-1-carboxylate
CID 11015446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (CID 161359152) is tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCO.CC(C)(C)OC(=O)N1CCCCC1CCOS(C)(=O)=O.
What is the InChIKey of tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The InChIKey is VOYBRPBUTDSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S.C12H23NO3/c1-13(2,3)19-12(15)14-9-6-5-7-11(14)8-10-18-20(4,16)17;1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate has a molecular weight of 536.73 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 161359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).