3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid

C8H11N3O2S — CID 102776447

IUPAC3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ncns2)C1C(=O)O
InChIInChI=1S/C8H11N3O2S/c1-5-2-3-11(6(5)7(12)13)8-9-4-10-14-8/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyODNXWJVPKPVYQI-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.84
Rot. Bonds2

About 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid

3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 102776447) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID102776447
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ncns2)C1C(=O)O
InChIInChI=1S/C8H11N3O2S/c1-5-2-3-11(6(5)7(12)13)8-9-4-10-14-8/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyODNXWJVPKPVYQI-UHFFFAOYSA-N
XLogP0.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(1,2,4-thiadiazol-5-yl)morpholine-3-carboxylic acid
CID 131101568
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776528
1-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776659
3-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 102776527
2-[1-(1,2,4-thiadiazol-5-yl)piperidin-4-yl]oxyacetic acid
CID 65270887
3-methyl-1-[2-(methylcarbamoyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 102776437
1-(4-ethyl-3-oxopyrazin-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070362
3-[1-(1,2,4-thiadiazol-5-yl)piperidin-4-yl]oxypropanoic acid
CID 65270159
(3S,4R)-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-3,4-diol
CID 130742356
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
5-[(3R)-3-methylpiperazin-1-yl]-1,2,4-thiadiazole
CID 104976155
3-[1-(1,2,4-thiadiazol-5-yl)piperidin-3-yl]propanoic acid
CID 65270092

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (CID 102776447) is 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is CC1CCN(c2ncns2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ODNXWJVPKPVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5-2-3-11(6(5)7(12)13)8-9-4-10-14-8/h4-6H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).