3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C12H15FN2O3S — CID 120529680

IUPAC3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2CCC(F)(C(=O)O)C2)s1
InChIInChI=1S/C12H15FN2O3S/c1-7(2)9-14-5-8(19-9)10(16)15-4-3-12(13,6-15)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyVDZXFFLLWYDQRN-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.91
Rot. Bonds3

About 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120529680) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120529680
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2CCC(F)(C(=O)O)C2)s1
InChIInChI=1S/C12H15FN2O3S/c1-7(2)9-14-5-8(19-9)10(16)15-4-3-12(13,6-15)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyVDZXFFLLWYDQRN-UHFFFAOYSA-N
XLogP1.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120529680) is 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1ncc(C(=O)N2CCC(F)(C(=O)O)C2)s1.
What is the InChIKey of 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VDZXFFLLWYDQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-7(2)9-14-5-8(19-9)10(16)15-4-3-12(13,6-15)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).