1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO5S — CID 63710680

IUPAC1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO5S/c1-20(18,19)5-2-7(15)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyURBZKBXFEZJXKG-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.29
Rot. Bonds4

About 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710680) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710680
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO5S/c1-20(18,19)5-2-7(15)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyURBZKBXFEZJXKG-UHFFFAOYSA-N
XLogP0.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710863
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
1-(4-amino-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079606
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106191155
1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709415
1-(piperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710714
1-(ethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114806141
1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710894
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710680) is 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is URBZKBXFEZJXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S/c1-20(18,19)5-2-7(15)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17).
What are the key properties of 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).