1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO5S — CID 63709457

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C10H14F3NO5S/c11-10(12,13)9(8(16)17)1-2-14(5-9)6-3-20(18,19)4-7(6)15/h6-7,15H,1-5H2,(H,16,17)
InChIKeyORUXYQGMIXXLMG-UHFFFAOYSA-N
MW317.29 g/mol
LogP-0.52
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709457) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709457
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C10H14F3NO5S/c11-10(12,13)9(8(16)17)1-2-14(5-9)6-3-20(18,19)4-7(6)15/h6-7,15H,1-5H2,(H,16,17)
InChIKeyORUXYQGMIXXLMG-UHFFFAOYSA-N
XLogP-0.52
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708909
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164230
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid
CID 63032728
3-Ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid
CID 63148373
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721424
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369286
Methyl 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpyrrolidine-3-carboxylate
CID 80340855
(3S,4S)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 105584352
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984267
Methyl 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylate
CID 112731458

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709457) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ORUXYQGMIXXLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S/c11-10(12,13)9(8(16)17)1-2-14(5-9)6-3-20(18,19)4-7(6)15/h6-7,15H,1-5H2,(H,16,17).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).