1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H14F3NO4S — CID 55226885

IUPAC1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-2-5-18(16,17)13-4-3-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyXGAQMECGGXZKBO-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.07
Rot. Bonds4

About 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226885) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226885
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-2-5-18(16,17)13-4-3-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyXGAQMECGGXZKBO-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226885) is 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XGAQMECGGXZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-2-5-18(16,17)13-4-3-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15).
What are the key properties of 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).