3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

C11H20N2O5S — CID 55166542

IUPAC3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCS(C)(=O)=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(9(14)15)4-6-13(8-11)10(16)12-5-3-7-19(2,17)18/h3-8H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyBLZGBBSJYWMJHF-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.07
Rot. Bonds5

About 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55166542) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID55166542
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCS(C)(=O)=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(9(14)15)4-6-13(8-11)10(16)12-5-3-7-19(2,17)18/h3-8H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyBLZGBBSJYWMJHF-UHFFFAOYSA-N
XLogP-0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 55166542) is 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCCS(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BLZGBBSJYWMJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(9(14)15)4-6-13(8-11)10(16)12-5-3-7-19(2,17)18/h3-8H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfonylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).