3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid

C10H18N2O5S — CID 55164225

IUPAC3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCS(C)(=O)=O)C1
InChIInChI=1S/C10H18N2O5S/c1-10(8(13)14)3-5-12(7-10)9(15)11-4-6-18(2,16)17/h3-7H2,1-2H3,(H,11,15)(H,13,14)
InChIKeySTOMGTSTQQJYLM-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.46
Rot. Bonds4

About 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55164225) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID55164225
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCS(C)(=O)=O)C1
InChIInChI=1S/C10H18N2O5S/c1-10(8(13)14)3-5-12(7-10)9(15)11-4-6-18(2,16)17/h3-7H2,1-2H3,(H,11,15)(H,13,14)
InChIKeySTOMGTSTQQJYLM-UHFFFAOYSA-N
XLogP-0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 55164225) is 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCS(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is STOMGTSTQQJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-10(8(13)14)3-5-12(7-10)9(15)11-4-6-18(2,16)17/h3-7H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55164225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).