methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C13H17NO4S — CID 614168

IUPACmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-10-5-7-11(8-6-10)19(16,17)14-9-3-4-12(14)13(15)18-2/h5-8,12H,3-4,9H2,1-2H3
InChIKeyZWRPAGBRJCRZON-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.32
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 614168) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID614168
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-10-5-7-11(8-6-10)19(16,17)14-9-3-4-12(14)13(15)18-2/h5-8,12H,3-4,9H2,1-2H3
InChIKeyZWRPAGBRJCRZON-UHFFFAOYSA-N
XLogP1.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 614168) is methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZWRPAGBRJCRZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-5-7-11(8-6-10)19(16,17)14-9-3-4-12(14)13(15)18-2/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 614168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).