(3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H15F3N2O4S — CID 122083172

IUPAC(3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCNS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C9H15F3N2O4S/c1-2-3-13-19(17,18)14-4-6(8(15)16)7(5-14)9(10,11)12/h6-7,13H,2-5H2,1H3,(H,15,16)/t6-,7-/m1/s1
InChIKeyMLEOFUVOCZKWDO-RNFRBKRXSA-N
MW304.29 g/mol
LogP0.43
Rot. Bonds5

About (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122083172) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122083172
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name(3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCNS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C9H15F3N2O4S/c1-2-3-13-19(17,18)14-4-6(8(15)16)7(5-14)9(10,11)12/h6-7,13H,2-5H2,1H3,(H,15,16)/t6-,7-/m1/s1
InChIKeyMLEOFUVOCZKWDO-RNFRBKRXSA-N
XLogP0.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122083172) is (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCNS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MLEOFUVOCZKWDO-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-2-3-13-19(17,18)14-4-6(8(15)16)7(5-14)9(10,11)12/h6-7,13H,2-5H2,1H3,(H,15,16)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(propylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122083172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).