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

C12H21NO5S — CID 63146034

IUPAC1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H21NO5S/c1-3-5-12(11(15)16)6-7-13(9-12)10(14)4-8-19(2,17)18/h3-9H2,1-2H3,(H,15,16)
InChIKeyLTKYMVGKSRYQSV-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.52
Rot. Bonds6

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

1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63146034) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63146034
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H21NO5S/c1-3-5-12(11(15)16)6-7-13(9-12)10(14)4-8-19(2,17)18/h3-9H2,1-2H3,(H,15,16)
InChIKeyLTKYMVGKSRYQSV-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methylamino)propanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63145151
1-(4-ethoxy-4-oxobutanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145461
1-(3-cyclohexylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144756
1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 82838688
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-hexanoyl-4-propylpiperidine-4-carboxylic acid
CID 55178926
1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 63245394
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149281
1-[3-(ethylamino)butanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63145413
1-(3-piperidin-2-ylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144926

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63146034) is 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is LTKYMVGKSRYQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-5-12(11(15)16)6-7-13(9-12)10(14)4-8-19(2,17)18/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).