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

C9H16N2O5S — CID 55150823

IUPAC1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)5-3-10-9(14)11-4-2-7(6-11)8(12)13/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyUSBOUWWZGHTUTG-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.85
Rot. Bonds4

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

1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55150823) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID55150823
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)5-3-10-9(14)11-4-2-7(6-11)8(12)13/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyUSBOUWWZGHTUTG-UHFFFAOYSA-N
XLogP-0.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 55150823) is 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is USBOUWWZGHTUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-17(15,16)5-3-10-9(14)11-4-2-7(6-11)8(12)13/h7H,2-6H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55150823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).