(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO4S — CID 122064007

IUPAC(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H16F3NO4S/c1-2-23(21,22)12-6-4-3-5-11(12)18-7-9(13(19)20)10(8-18)14(15,16)17/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyMRRBZPTWQCNGMG-NXEZZACHSA-N
MW351.35 g/mol
LogP2.18
Rot. Bonds4

About (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064007) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064007
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H16F3NO4S/c1-2-23(21,22)12-6-4-3-5-11(12)18-7-9(13(19)20)10(8-18)14(15,16)17/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyMRRBZPTWQCNGMG-NXEZZACHSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylsulfonylphenyl)-4-methylpyrrolidin-3-amine
CID 103577492
(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063859
1-[1-(2-ethylsulfonylphenyl)piperidin-4-yl]ethanone
CID 63844803
1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43453509
4-methyl-1-[2-(methylsulfamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 63719639
1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721572
3,5-dimethyl-1-(2-propylsulfonylphenyl)piperazine
CID 62585382
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045659
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064007) is (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)c1ccccc1N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MRRBZPTWQCNGMG-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-2-23(21,22)12-6-4-3-5-11(12)18-7-9(13(19)20)10(8-18)14(15,16)17/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).