methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C16H23NO5S — CID 3740249

IUPACmethyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C16H23NO5S/c1-10-9-14(21-4)11(2)12(3)15(10)23(19,20)17-8-6-7-13(17)16(18)22-5/h9,13H,6-8H2,1-5H3
InChIKeyOLNRCFVMMFJUIM-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.95
Rot. Bonds4

About methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3740249) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3740249
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C16H23NO5S/c1-10-9-14(21-4)11(2)12(3)15(10)23(19,20)17-8-6-7-13(17)16(18)22-5/h9,13H,6-8H2,1-5H3
InChIKeyOLNRCFVMMFJUIM-UHFFFAOYSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 3740249) is methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is OLNRCFVMMFJUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-10-9-14(21-4)11(2)12(3)15(10)23(19,20)17-8-6-7-13(17)16(18)22-5/h9,13H,6-8H2,1-5H3.
What are the key properties of methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3740249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).