1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid

C9H15NO5S — CID 63030574

IUPAC1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H15NO5S/c1-16(14,15)5-3-8(11)10-4-2-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyDIUHPYRMTQOWER-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.65
Rot. Bonds4

About 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid

1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030574) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63030574
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H15NO5S/c1-16(14,15)5-3-8(11)10-4-2-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyDIUHPYRMTQOWER-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid (CID 63030574) is 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DIUHPYRMTQOWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-16(14,15)5-3-8(11)10-4-2-7(6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).