1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO5S — CID 104517612

IUPAC1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C10H14F3NO5S/c1-6(20(2,18)19)7(15)14-4-3-9(5-14,8(16)17)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyGHMWGKADNZNMRC-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.29
Rot. Bonds3

About 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 104517612) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID104517612
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C10H14F3NO5S/c1-6(20(2,18)19)7(15)14-4-3-9(5-14,8(16)17)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyGHMWGKADNZNMRC-UHFFFAOYSA-N
XLogP0.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 104517612) is 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)S(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GHMWGKADNZNMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S/c1-6(20(2,18)19)7(15)14-4-3-9(5-14,8(16)17)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104517612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).