1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H14F3NO5S — CID 63710332

IUPAC1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CCS(=O)(=O)C1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO5S/c12-11(13,14)10(9(17)18)2-3-15(6-10)8(16)7-1-4-21(19,20)5-7/h7H,1-6H2,(H,17,18)
InChIKeyDSDKKVVABSDFNV-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.29
Rot. Bonds2

About 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710332) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710332
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Name1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CCS(=O)(=O)C1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO5S/c12-11(13,14)10(9(17)18)2-3-15(6-10)8(16)7-1-4-21(19,20)5-7/h7H,1-6H2,(H,17,18)
InChIKeyDSDKKVVABSDFNV-UHFFFAOYSA-N
XLogP0.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
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-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710332) is 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(C1CCS(=O)(=O)C1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DSDKKVVABSDFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5S/c12-11(13,14)10(9(17)18)2-3-15(6-10)8(16)7-1-4-21(19,20)5-7/h7H,1-6H2,(H,17,18).
What are the key properties of 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).