tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride

C26H51ClN2O10S2 — CID 158569533

IUPACtert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC(CCO)CC1.CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C13H25NO5S.C12H23NO3.CH3ClO2S/c1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;1-5(2,3)4/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3;1H3
InChIKeyHRXGQSUVTPTUBG-UHFFFAOYSA-N
MW651.29 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride

tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride (PubChem CID 158569533) has the molecular formula C26H51ClN2O10S2 and a molecular weight of 651.29 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
PubChem CID158569533
Molecular FormulaC26H51ClN2O10S2
Molecular Weight651.29 g/mol
Exact Mass650.27
IUPAC Nametert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC(CCO)CC1.CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C13H25NO5S.C12H23NO3.CH3ClO2S/c1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;1-5(2,3)4/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3;1H3
InChIKeyHRXGQSUVTPTUBG-UHFFFAOYSA-N
XLogP4.20
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.29
LogP ≤ 54.20
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

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)-2-methylsulfonyloxypiperidine-1-carboxylate
CID 141076378
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane
CID 157739947
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
2-Piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 158849924
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite
CID 158914072
Tert-butyl 2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-methyl-7-azaspiro[3.5]nonane-7-carboxylate;methanesulfonyl chloride
CID 159618134
tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride
CID 159912717
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
CID 159976840
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 161252080
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 161799728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride (CID 158569533) is tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCC(CCO)CC1.CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
The InChIKey is HRXGQSUVTPTUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S.C12H23NO3.CH3ClO2S/c1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;1-5(2,3)4/h11H,5-10H2,1-4H3;10,14H,4-9H2,1-3H3;1H3.
What are the key properties of tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride has a molecular weight of 651.29 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 158569533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).