methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C13H17NO4S — CID 47305578

IUPACmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-10-3-5-12(6-4-10)19(16,17)14-8-7-11(9-14)13(15)18-2/h3-6,11H,7-9H2,1-2H3
InChIKeyVICHEHZRBKYHGM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.18
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 47305578) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID47305578
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-10-3-5-12(6-4-10)19(16,17)14-8-7-11(9-14)13(15)18-2/h3-6,11H,7-9H2,1-2H3
InChIKeyVICHEHZRBKYHGM-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 47305578) is methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is VICHEHZRBKYHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-3-5-12(6-4-10)19(16,17)14-8-7-11(9-14)13(15)18-2/h3-6,11H,7-9H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.18, 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-3-carboxylate is sourced from PubChem (CID 47305578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).