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

C11H17N3O3S — CID 65272881

IUPAC4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2nc(C(C)C)ns2)C1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9-12-11(18-13-9)14-5-7(17-3)4-8(14)10(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyZNTGICQNEJUFAD-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.34
Rot. Bonds4

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

4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 65272881) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID65272881
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2nc(C(C)C)ns2)C1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9-12-11(18-13-9)14-5-7(17-3)4-8(14)10(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyZNTGICQNEJUFAD-UHFFFAOYSA-N
XLogP1.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (CID 65272881) is 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2nc(C(C)C)ns2)C1.
What is the InChIKey of 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZNTGICQNEJUFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(2)9-12-11(18-13-9)14-5-7(17-3)4-8(14)10(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65272881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).