2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid

C13H21N3O2S — CID 113369962

IUPAC2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCN(C)C1CCN(c2nc(C(C)(C)C(=O)O)cs2)C1
InChIInChI=1S/C13H21N3O2S/c1-13(2,11(17)18)10-8-19-12(14-10)16-6-5-9(7-16)15(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyWTKGMYXTXSCJMW-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 113369962) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID113369962
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCN(C)C1CCN(c2nc(C(C)(C)C(=O)O)cs2)C1
InChIInChI=1S/C13H21N3O2S/c1-13(2,11(17)18)10-8-19-12(14-10)16-6-5-9(7-16)15(3)4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyWTKGMYXTXSCJMW-UHFFFAOYSA-N
XLogP1.65
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 113369962) is 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is CN(C)C1CCN(c2nc(C(C)(C)C(=O)O)cs2)C1.
What is the InChIKey of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is WTKGMYXTXSCJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,11(17)18)10-8-19-12(14-10)16-6-5-9(7-16)15(3)4/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 283.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 113369962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).