ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C10H19NO5S — CID 58737431

IUPACethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO5S/c1-3-15-10(12)11-6-4-5-9(7-11)8-16-17(2,13)14/h9H,3-8H2,1-2H3
InChIKeyBKQYATVPPOAECI-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.83
Rot. Bonds4

About ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 58737431) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID58737431
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Nameethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO5S/c1-3-15-10(12)11-6-4-5-9(7-11)8-16-17(2,13)14/h9H,3-8H2,1-2H3
InChIKeyBKQYATVPPOAECI-UHFFFAOYSA-N
XLogP0.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 58737431) is ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CCOC(=O)N1CCCC(COS(C)(=O)=O)C1.
What is the InChIKey of ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is BKQYATVPPOAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-3-15-10(12)11-6-4-5-9(7-11)8-16-17(2,13)14/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 58737431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).