tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

C13H25NO6S — CID 88558579

IUPACtert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(CCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO6S/c1-13(2,3)20-12(16)14-7-5-11(15)10(9-14)6-8-19-21(4,17)18/h10-11,15H,5-9H2,1-4H3
InChIKeyJTCXMDITZVXNBF-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.97
Rot. Bonds4

About tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (PubChem CID 88558579) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
PubChem CID88558579
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Nametert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(CCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO6S/c1-13(2,3)20-12(16)14-7-5-11(15)10(9-14)6-8-19-21(4,17)18/h10-11,15H,5-9H2,1-4H3
InChIKeyJTCXMDITZVXNBF-UHFFFAOYSA-N
XLogP0.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (CID 88558579) is tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C(CCOS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The InChIKey is JTCXMDITZVXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-13(2,3)20-12(16)14-7-5-11(15)10(9-14)6-8-19-21(4,17)18/h10-11,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 88558579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).