ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

C13H21N3O4S — CID 2813586

IUPACethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1
InChIInChI=1S/C13H21N3O4S/c1-4-20-13(17)11-5-7-16(8-6-11)21(18,19)12-9-15(3)10(2)14-12/h9,11H,4-8H2,1-3H3
InChIKeyXVPLJIYAGXCEPU-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.69
Rot. Bonds4

About ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 2813586) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
PubChem CID2813586
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nameethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1
InChIInChI=1S/C13H21N3O4S/c1-4-20-13(17)11-5-7-16(8-6-11)21(18,19)12-9-15(3)10(2)14-12/h9,11H,4-8H2,1-3H3
InChIKeyXVPLJIYAGXCEPU-UHFFFAOYSA-N
XLogP0.69
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (CID 2813586) is ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1.
What is the InChIKey of ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XVPLJIYAGXCEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-20-13(17)11-5-7-16(8-6-11)21(18,19)12-9-15(3)10(2)14-12/h9,11H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2813586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).