1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H11F3N2O4S — CID 63710319

IUPAC1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1NC(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CS1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)9(7(17)18)1-2-15(4-9)6(16)5-3-20-8(19)14-5/h5H,1-4H2,(H,14,19)(H,17,18)
InChIKeyMGJRZZGSBWUNAH-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.68
Rot. Bonds2

About 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710319) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710319
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1NC(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CS1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)9(7(17)18)1-2-15(4-9)6(16)5-3-20-8(19)14-5/h5H,1-4H2,(H,14,19)(H,17,18)
InChIKeyMGJRZZGSBWUNAH-UHFFFAOYSA-N
XLogP0.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-Thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226873
1-[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708523
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708880
3-[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63710395
(4R)-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63710579
2-Ethyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791121
2-Methyl-3-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791461
1-(Thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 82916254
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 104908481
3-Fluoro-1-(3-propanoyl-1,3-thiazolidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258597
1-(3-Butanoyl-1,3-thiazolidine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259250
1-[3-(3,3-Dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259504

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710319) is 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C1NC(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CS1.
What is the InChIKey of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MGJRZZGSBWUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c11-10(12,13)9(7(17)18)1-2-15(4-9)6(16)5-3-20-8(19)14-5/h5H,1-4H2,(H,14,19)(H,17,18).
What are the key properties of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).