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

C10H14F3NO4S — CID 63708909

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)9(8(15)16)2-3-14(6-9)7-1-4-19(17,18)5-7/h7H,1-6H2,(H,15,16)
InChIKeyGPZFCGFXBMNSPX-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.51
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708909) has the molecular formula C10H14F3NO4S and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708909
Molecular FormulaC10H14F3NO4S
Molecular Weight301.29 g/mol
Exact Mass301.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)9(8(15)16)2-3-14(6-9)7-1-4-19(17,18)5-7/h7H,1-6H2,(H,15,16)
InChIKeyGPZFCGFXBMNSPX-UHFFFAOYSA-N
XLogP0.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.51
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-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709457
1-(2-Ethylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710182
1-(1,1-Dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710332
1-(2-Methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710525
1-(3-Methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(3-Methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710902
1-(2-Methylsulfonylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64019668
1-(Thiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060665
1-(1,1-Dioxothian-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060962
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708909) is 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GPZFCGFXBMNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4S/c11-10(12,13)9(8(15)16)2-3-14(6-9)7-1-4-19(17,18)5-7/h7H,1-6H2,(H,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).