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

C11H17N3O2S — CID 122058781

IUPAC1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Cc1nsc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7(2)6-9-12-11(17-13-9)14-5-3-4-8(14)10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyJVDHWVMGBJIIHE-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.79
Rot. Bonds4

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

1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122058781) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
PubChem CID122058781
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Cc1nsc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-7(2)6-9-12-11(17-13-9)14-5-3-4-8(14)10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyJVDHWVMGBJIIHE-UHFFFAOYSA-N
XLogP1.79
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]acetamide
CID 133485154
1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 154830337
ethyl 1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 65274919
5-(2,5-dimethylpyrrolidin-1-yl)-3-(2-methylpropyl)-1,2,4-thiadiazole
CID 133491255
5-(4-cyclohexylpiperazin-1-yl)-3-(2-methylpropyl)-1,2,4-thiadiazole
CID 133493059
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42778267
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7362003
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7327020
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
CID 7296377
(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid (CID 122058781) is 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is CC(C)Cc1nsc(N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVDHWVMGBJIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7(2)6-9-12-11(17-13-9)14-5-3-4-8(14)10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid?
1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).