3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid

C10H12F3N3O2S — CID 114449444

IUPAC3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-15-9(19-8)16-4-3-6(5-16)1-2-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyRPYNEHQGFIAOLK-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.25
Rot. Bonds4

About 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid

3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid (PubChem CID 114449444) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid
PubChem CID114449444
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-15-9(19-8)16-4-3-6(5-16)1-2-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyRPYNEHQGFIAOLK-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133493215
2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidin-3-yl]acetic acid
CID 114449392
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde
CID 114450239
N-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl]propanamide
CID 86799553
6-methyl-N-[[(3S)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 99698892
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
3-[1-(1,2,4-thiadiazol-5-yl)piperidin-3-yl]propanoic acid
CID 65270092
N,N-diethyl-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]propanamide
CID 75519593
3-(1-pyrimidin-2-ylpiperidin-4-yl)propanoic acid
CID 62216311
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid (CID 114449444) is 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is RPYNEHQGFIAOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-15-9(19-8)16-4-3-6(5-16)1-2-7(17)18/h6H,1-5H2,(H,17,18).
What are the key properties of 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid?
3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 114449444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).