1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid

C11H21NO4S — CID 63149529

IUPAC1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C11H21NO4S/c1-3-5-8-17(15,16)12-7-6-11(4-2,9-12)10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyFTSZKTJSANMOFC-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.30
Rot. Bonds6

About 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid

1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63149529) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63149529
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C11H21NO4S/c1-3-5-8-17(15,16)12-7-6-11(4-2,9-12)10(13)14/h3-9H2,1-2H3,(H,13,14)
InChIKeyFTSZKTJSANMOFC-UHFFFAOYSA-N
XLogP1.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid (CID 63149529) is 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid is CCCCS(=O)(=O)N1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is FTSZKTJSANMOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-5-8-17(15,16)12-7-6-11(4-2,9-12)10(13)14/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).