1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H9F3N2O2S — CID 63708373

IUPAC1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2nccs2)C1
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)8(6(15)16)1-3-14(5-8)7-13-2-4-17-7/h2,4H,1,3,5H2,(H,15,16)
InChIKeyMIBJZEMBACGFOS-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.99
Rot. Bonds2

About 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708373) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708373
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2nccs2)C1
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)8(6(15)16)1-3-14(5-8)7-13-2-4-17-7/h2,4H,1,3,5H2,(H,15,16)
InChIKeyMIBJZEMBACGFOS-UHFFFAOYSA-N
XLogP1.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708373) is 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2nccs2)C1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MIBJZEMBACGFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)8(6(15)16)1-3-14(5-8)7-13-2-4-17-7/h2,4H,1,3,5H2,(H,15,16).
What are the key properties of 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).