1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

C9H9F3N2O2S — CID 122048430

IUPAC1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)6-3-13-8(17-6)14-2-1-5(4-14)7(15)16/h3,5H,1-2,4H2,(H,15,16)
InChIKeyYLHRSTLGSZVGKB-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.07
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048430) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048430
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)6-3-13-8(17-6)14-2-1-5(4-14)7(15)16/h3,5H,1-2,4H2,(H,15,16)
InChIKeyYLHRSTLGSZVGKB-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 122048430) is 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ncc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is YLHRSTLGSZVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)6-3-13-8(17-6)14-2-1-5(4-14)7(15)16/h3,5H,1-2,4H2,(H,15,16).
What are the key properties of 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).