ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate

C10H17F3N2O5S — CID 82714545

IUPACethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)NOCC(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O5S/c1-2-19-9(16)8-4-3-5-15(6-8)21(17,18)14-20-7-10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyIEEFGQKNXRAGFI-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.59
Rot. Bonds6

About ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate

ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate (PubChem CID 82714545) has the molecular formula C10H17F3N2O5S and a molecular weight of 334.32 g/mol. Its IUPAC name is ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate
PubChem CID82714545
Molecular FormulaC10H17F3N2O5S
Molecular Weight334.32 g/mol
Exact Mass334.08
IUPAC Nameethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)NOCC(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O5S/c1-2-19-9(16)8-4-3-5-15(6-8)21(17,18)14-20-7-10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyIEEFGQKNXRAGFI-UHFFFAOYSA-N
XLogP0.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate (CID 82714545) is ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)NOCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate?
The InChIKey is IEEFGQKNXRAGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O5S/c1-2-19-9(16)8-4-3-5-15(6-8)21(17,18)14-20-7-10(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate?
ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 82714545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).