1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid

C12H23NO4S — CID 106977418

IUPAC1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CC(C)C
InChIInChI=1S/C12H23NO4S/c1-4-6-12(11(14)15)7-5-8-13(12)18(16,17)9-10(2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyNEBOGEXWGNRXLV-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.69
Rot. Bonds6

About 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977418) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977418
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CC(C)C
InChIInChI=1S/C12H23NO4S/c1-4-6-12(11(14)15)7-5-8-13(12)18(16,17)9-10(2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyNEBOGEXWGNRXLV-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977462
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
1-(2-ethoxy-2-oxoethyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977413
1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977394
1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977482
1-(1-amino-1-oxopropan-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978795
1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978794
1-(1-cyanoethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978796
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
1-[methyl(3-methylbutyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978298
1-[propan-2-yl(propyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978211

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977418) is 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1S(=O)(=O)CC(C)C.
What is the InChIKey of 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is NEBOGEXWGNRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-6-12(11(14)15)7-5-8-13(12)18(16,17)9-10(2)3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).