(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H13F3N2O5S — CID 120950384

IUPAC(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C9H13F3N2O5S/c1-13-20(18,19)4-7(15)14-2-5(8(16)17)6(3-14)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,16,17)/t5-,6-/m1/s1
InChIKeyLEQLRMGLQLSHQM-PHDIDXHHSA-N
MW318.27 g/mol
LogP-0.74
Rot. Bonds4

About (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950384) has the molecular formula C9H13F3N2O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950384
Molecular FormulaC9H13F3N2O5S
Molecular Weight318.27 g/mol
Exact Mass318.05
IUPAC Name(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C9H13F3N2O5S/c1-13-20(18,19)4-7(15)14-2-5(8(16)17)6(3-14)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,16,17)/t5-,6-/m1/s1
InChIKeyLEQLRMGLQLSHQM-PHDIDXHHSA-N
XLogP-0.74
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(3-methylazetidin-1-yl)-2-oxoethanesulfonamide
CID 136538492
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951844
N-methyl-2-oxo-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethanesulfonamide
CID 136582285
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950384) is (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CNS(=O)(=O)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LEQLRMGLQLSHQM-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H13F3N2O5S/c1-13-20(18,19)4-7(15)14-2-5(8(16)17)6(3-14)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,16,17)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.27 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).