(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid

C13H15F3N2O4S — CID 72874549

IUPAC(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)C[C@H]1c1cccnc1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)3-5-23(21,22)18-7-10(11(8-18)12(19)20)9-2-1-4-17-6-9/h1-2,4,6,10-11H,3,5,7-8H2,(H,19,20)/t10-,11+/m0/s1
InChIKeyKETWBGDFMJEZCF-WDEREUQCSA-N
MW352.33 g/mol
LogP1.46
Rot. Bonds5

About (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 72874549) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID72874549
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)C[C@H]1c1cccnc1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)3-5-23(21,22)18-7-10(11(8-18)12(19)20)9-2-1-4-17-6-9/h1-2,4,6,10-11H,3,5,7-8H2,(H,19,20)/t10-,11+/m0/s1
InChIKeyKETWBGDFMJEZCF-WDEREUQCSA-N
XLogP1.46
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659
(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133139066
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70717150
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70745277
(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70754610
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70732952
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104
(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133122780

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid (CID 72874549) is (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KETWBGDFMJEZCF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c14-13(15,16)3-5-23(21,22)18-7-10(11(8-18)12(19)20)9-2-1-4-17-6-9/h1-2,4,6,10-11H,3,5,7-8H2,(H,19,20)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72874549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).