methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate

C13H19NO5S — CID 2742993

IUPACmethyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H19NO5S/c1-9-11(13(15)18-3)12(10(2)19-9)20(16,17)14-7-5-4-6-8-14/h4-8H2,1-3H3
InChIKeyBOZNIEKHRCUXSG-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.86
Rot. Bonds3

About methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate

methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate (PubChem CID 2742993) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate
PubChem CID2742993
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H19NO5S/c1-9-11(13(15)18-3)12(10(2)19-9)20(16,17)14-7-5-4-6-8-14/h4-8H2,1-3H3
InChIKeyBOZNIEKHRCUXSG-UHFFFAOYSA-N
XLogP1.86
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate (CID 2742993) is methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate?
The InChIKey is BOZNIEKHRCUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9-11(13(15)18-3)12(10(2)19-9)20(16,17)14-7-5-4-6-8-14/h4-8H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate?
methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-piperidin-1-ylsulfonylfuran-3-carboxylate is sourced from PubChem (CID 2742993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).