(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H16F3NO5S — CID 122063859

IUPAC(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H16F3NO5S/c1-8(20)9-3-4-13(25(2,23)24)12(5-9)19-6-10(14(21)22)11(7-19)15(16,17)18/h3-5,10-11H,6-7H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyVGMYRRHNYYGAJU-GHMZBOCLSA-N
MW379.36 g/mol
LogP1.99
Rot. Bonds4

About (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063859) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063859
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H16F3NO5S/c1-8(20)9-3-4-13(25(2,23)24)12(5-9)19-6-10(14(21)22)11(7-19)15(16,17)18/h3-5,10-11H,6-7H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyVGMYRRHNYYGAJU-GHMZBOCLSA-N
XLogP1.99
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone
CID 75476504
(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064007
(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063720
(3S,4S)-1-[4-(methylsulfonylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950235
1-[4-methylsulfonyl-3-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]ethanone
CID 75476482
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
CID 47003472
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074
1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone
CID 97349663
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
(3S,4S)-4-(trifluoromethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122063828
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
CID 106669916

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063859) is (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)c1ccc(S(C)(=O)=O)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VGMYRRHNYYGAJU-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-8(20)9-3-4-13(25(2,23)24)12(5-9)19-6-10(14(21)22)11(7-19)15(16,17)18/h3-5,10-11H,6-7H2,1-2H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).