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

C12H17NO5S — CID 2742983

IUPACmethyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17NO5S/c1-8-10(12(14)17-3)11(9(2)18-8)19(15,16)13-6-4-5-7-13/h4-7H2,1-3H3
InChIKeyTYSVIXSYXCDJBR-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.47
Rot. Bonds3

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

methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate (PubChem CID 2742983) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate
PubChem CID2742983
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17NO5S/c1-8-10(12(14)17-3)11(9(2)18-8)19(15,16)13-6-4-5-7-13/h4-7H2,1-3H3
InChIKeyTYSVIXSYXCDJBR-UHFFFAOYSA-N
XLogP1.47
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.47
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-pyrrolidin-1-ylsulfonylfuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate (CID 2742983) is methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCC1.
What is the InChIKey of methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate?
The InChIKey is TYSVIXSYXCDJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-10(12(14)17-3)11(9(2)18-8)19(15,16)13-6-4-5-7-13/h4-7H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate?
methyl 2,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-3-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 1.47, 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-pyrrolidin-1-ylsulfonylfuran-3-carboxylate is sourced from PubChem (CID 2742983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).