tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

C13H25NO5S — CID 86335483

IUPACtert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-8-5-6-11(10-14)7-9-18-20(4,16)17/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyMJYUVRHPGHPPSV-LLVKDONJSA-N
MW307.41 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (PubChem CID 86335483) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
PubChem CID86335483
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nametert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-8-5-6-11(10-14)7-9-18-20(4,16)17/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyMJYUVRHPGHPPSV-LLVKDONJSA-N
XLogP2.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 2765838
Tert-butyl 4-[(trifluoromethanesulfonyloxy)methyl]piperidine-1-carboxylate
CID 56973575
tert-Butyl 4-(2-((methanesulfonyl)oxy)ethyl)piperidine-1-carboxylate
CID 15229596
4-Fluoro-4-(methylsulfonyloxymethyl)-1-piperidinecarboxylic acid tert-butyl ester
CID 22248402
Tert-butyl 3-fluoro-4-((methylsulfonyloxy)methyl)piperidine-1-carboxylate
CID 53415293
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl (3S,4R)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 95479897
1-Piperidinecarboxylic acid, 3-fluoro-4-[[(methylsulfonyl)oxy]methyl]-, 1,1-dimethylethyl ester, (3R,4R)-rel-
CID 95479898
Tert-butyl 3,3-difluoro-4-((methylsulfonyloxy)methyl)piperidine-1-carboxylate
CID 121521913
Tert-butyl 3,3-difluoro-4-(2-(methylsulfonyloxy)ethyl)piperidine-1-carboxylate
CID 121592121
Tert-butyl 3-fluoro-3-[2-(trifluoromethylsulfonyloxy)ethyl]piperidine-1-carboxylate
CID 123863906
tert-butyl (4R)-3,3-difluoro-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 124298683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (CID 86335483) is tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCOS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The InChIKey is MJYUVRHPGHPPSV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-8-5-6-11(10-14)7-9-18-20(4,16)17/h11H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86335483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).