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

C12H19N3O2S — CID 107321343

IUPAC3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(C)N2CCC(N)(C(=O)O)C2)c(C)s1
InChIInChI=1S/C12H19N3O2S/c1-7(10-8(2)18-9(3)14-10)15-5-4-12(13,6-15)11(16)17/h7H,4-6,13H2,1-3H3,(H,16,17)
InChIKeyKRJQGLDFIHIZRG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.31
Rot. Bonds3

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

3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321343) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID107321343
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(C(C)N2CCC(N)(C(=O)O)C2)c(C)s1
InChIInChI=1S/C12H19N3O2S/c1-7(10-8(2)18-9(3)14-10)15-5-4-12(13,6-15)11(16)17/h7H,4-6,13H2,1-3H3,(H,16,17)
InChIKeyKRJQGLDFIHIZRG-UHFFFAOYSA-N
XLogP1.31
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 107321343) is 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid is Cc1nc(C(C)N2CCC(N)(C(=O)O)C2)c(C)s1.
What is the InChIKey of 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KRJQGLDFIHIZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7(10-8(2)18-9(3)14-10)15-5-4-12(13,6-15)11(16)17/h7H,4-6,13H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).