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

C9H13N3O2S — CID 82473696

IUPAC3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nnc(N2CCCC2)s1
InChIInChI=1S/C9H13N3O2S/c13-8(14)4-3-7-10-11-9(15-7)12-5-1-2-6-12/h1-6H2,(H,13,14)
InChIKeyONMXKWZLTMLBGE-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.16
Rot. Bonds4

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

3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid (PubChem CID 82473696) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid
PubChem CID82473696
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nnc(N2CCCC2)s1
InChIInChI=1S/C9H13N3O2S/c13-8(14)4-3-7-10-11-9(15-7)12-5-1-2-6-12/h1-6H2,(H,13,14)
InChIKeyONMXKWZLTMLBGE-UHFFFAOYSA-N
XLogP1.16
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid (CID 82473696) is 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid is O=C(O)CCc1nnc(N2CCCC2)s1.
What is the InChIKey of 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid?
The InChIKey is ONMXKWZLTMLBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-8(14)4-3-7-10-11-9(15-7)12-5-1-2-6-12/h1-6H2,(H,13,14).
What are the key properties of 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid?
3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid is sourced from PubChem (CID 82473696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).