1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid

C12H16N2O4S — CID 122052571

IUPAC1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1nc(N2CCC(C)(C(=O)O)C2)sc1C
InChIInChI=1S/C12H16N2O4S/c1-7-8(9(15)18-3)13-11(19-7)14-5-4-12(2,6-14)10(16)17/h4-6H2,1-3H3,(H,16,17)
InChIKeyVZPKWUOEONCKFK-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.54
Rot. Bonds3

About 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052571) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052571
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1nc(N2CCC(C)(C(=O)O)C2)sc1C
InChIInChI=1S/C12H16N2O4S/c1-7-8(9(15)18-3)13-11(19-7)14-5-4-12(2,6-14)10(16)17/h4-6H2,1-3H3,(H,16,17)
InChIKeyVZPKWUOEONCKFK-UHFFFAOYSA-N
XLogP1.54
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052571) is 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid is COC(=O)c1nc(N2CCC(C)(C(=O)O)C2)sc1C.
What is the InChIKey of 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VZPKWUOEONCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7-8(9(15)18-3)13-11(19-7)14-5-4-12(2,6-14)10(16)17/h4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycarbonyl-5-methyl-1,3-thiazol-2-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).