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

C11H12N4O3S — CID 122052613

IUPAC3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2nnc(-c3ccon3)s2)C1
InChIInChI=1S/C11H12N4O3S/c1-11(9(16)17)3-4-15(6-11)10-13-12-8(19-10)7-2-5-18-14-7/h2,5H,3-4,6H2,1H3,(H,16,17)
InChIKeyPRUKVWCUEXHIJZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.49
Rot. Bonds3

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

3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122052613) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122052613
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2nnc(-c3ccon3)s2)C1
InChIInChI=1S/C11H12N4O3S/c1-11(9(16)17)3-4-15(6-11)10-13-12-8(19-10)7-2-5-18-14-7/h2,5H,3-4,6H2,1H3,(H,16,17)
InChIKeyPRUKVWCUEXHIJZ-UHFFFAOYSA-N
XLogP1.49
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 122052613) is 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2nnc(-c3ccon3)s2)C1.
What is the InChIKey of 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is PRUKVWCUEXHIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-11(9(16)17)3-4-15(6-11)10-13-12-8(19-10)7-2-5-18-14-7/h2,5H,3-4,6H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).