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

C11H17N3O2S — CID 65270638

IUPAC2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCCCc1nsc(N2CCCC2(C)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-3-5-8-12-10(17-13-8)14-7-4-6-11(14,2)9(15)16/h3-7H2,1-2H3,(H,15,16)
InChIKeyUHUPMVRXMZXWME-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.93
Rot. Bonds4

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

2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 65270638) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID65270638
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCCCc1nsc(N2CCCC2(C)C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-3-5-8-12-10(17-13-8)14-7-4-6-11(14,2)9(15)16/h3-7H2,1-2H3,(H,15,16)
InChIKeyUHUPMVRXMZXWME-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (CID 65270638) is 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is CCCc1nsc(N2CCCC2(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is UHUPMVRXMZXWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-5-8-12-10(17-13-8)14-7-4-6-11(14,2)9(15)16/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65270638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).