1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C13H20N2O2S — CID 79382529

IUPAC1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C(C)N2CCC(C(=O)O)C2C)c(C)s1
InChIInChI=1S/C13H20N2O2S/c1-7-11(13(16)17)5-6-15(7)8(2)12-9(3)18-10(4)14-12/h7-8,11H,5-6H2,1-4H3,(H,16,17)
InChIKeyLGOSNQILQQHJEM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.62
Rot. Bonds3

About 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79382529) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79382529
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C(C)N2CCC(C(=O)O)C2C)c(C)s1
InChIInChI=1S/C13H20N2O2S/c1-7-11(13(16)17)5-6-15(7)8(2)12-9(3)18-10(4)14-12/h7-8,11H,5-6H2,1-4H3,(H,16,17)
InChIKeyLGOSNQILQQHJEM-UHFFFAOYSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79382529) is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is Cc1nc(C(C)N2CCC(C(=O)O)C2C)c(C)s1.
What is the InChIKey of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LGOSNQILQQHJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-7-11(13(16)17)5-6-15(7)8(2)12-9(3)18-10(4)14-12/h7-8,11H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79382529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).