(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid

C8H8F3N3O2S — CID 122059671

IUPAC(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)6-12-7(17-13-6)14-3-1-2-4(14)5(15)16/h4H,1-3H2,(H,15,16)/t4-/m0/s1
InChIKeyKZSMQVIVLKKHEO-BYPYZUCNSA-N
MW267.23 g/mol
LogP1.61
Rot. Bonds2

About (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122059671) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
PubChem CID122059671
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)6-12-7(17-13-6)14-3-1-2-4(14)5(15)16/h4H,1-3H2,(H,15,16)/t4-/m0/s1
InChIKeyKZSMQVIVLKKHEO-BYPYZUCNSA-N
XLogP1.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (CID 122059671) is (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is KZSMQVIVLKKHEO-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)6-12-7(17-13-6)14-3-1-2-4(14)5(15)16/h4H,1-3H2,(H,15,16)/t4-/m0/s1.
What are the key properties of (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).