1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO4S — CID 65060962

IUPAC1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C11H16F3NO4S/c12-11(13,14)10(9(16)17)3-4-15(7-10)8-2-1-5-20(18,19)6-8/h8H,1-7H2,(H,16,17)
InChIKeySTMYSOHNWLHUEZ-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.90
Rot. Bonds2

About 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060962) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060962
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Name1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C11H16F3NO4S/c12-11(13,14)10(9(16)17)3-4-15(7-10)8-2-1-5-20(18,19)6-8/h8H,1-7H2,(H,16,17)
InChIKeySTMYSOHNWLHUEZ-UHFFFAOYSA-N
XLogP0.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708909
1-(2-Ethylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710182
1-Cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710524
1-(3-Methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710902
1-(Thian-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060811
1-(Thian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061067
1-(1,1-Dioxothian-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061314
1-(2-Methylsulfonylcyclopentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065561
1-(3-Ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65097783
1-(5,5-Dimethylthian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79947137
1-(5-Methylthiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79949474

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060962) is 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is STMYSOHNWLHUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4S/c12-11(13,14)10(9(16)17)3-4-15(7-10)8-2-1-5-20(18,19)6-8/h8H,1-7H2,(H,16,17).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).