(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C11H11F4N3O3S — CID 126622924

IUPAC(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc(CC(F)(F)F)cs1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C11H11F4N3O3S/c12-5-1-7(18(3-5)10(20)21)8(19)17-9-16-6(4-22-9)2-11(13,14)15/h4-5,7H,1-3H2,(H,20,21)(H,16,17,19)/t5-,7+/m1/s1
InChIKeyBZIBEVOYIARRIA-VDTYLAMSSA-N
MW341.29 g/mol
LogP2.28
Rot. Bonds3

About (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126622924) has the molecular formula C11H11F4N3O3S and a molecular weight of 341.29 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126622924
Molecular FormulaC11H11F4N3O3S
Molecular Weight341.29 g/mol
Exact Mass341.05
IUPAC Name(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc(CC(F)(F)F)cs1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C11H11F4N3O3S/c12-5-1-7(18(3-5)10(20)21)8(19)17-9-16-6(4-22-9)2-11(13,14)15/h4-5,7H,1-3H2,(H,20,21)(H,16,17,19)/t5-,7+/m1/s1
InChIKeyBZIBEVOYIARRIA-VDTYLAMSSA-N
XLogP2.28
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 126622924) is (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1nc(CC(F)(F)F)cs1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BZIBEVOYIARRIA-VDTYLAMSSA-N. The full InChI is InChI=1S/C11H11F4N3O3S/c12-5-1-7(18(3-5)10(20)21)8(19)17-9-16-6(4-22-9)2-11(13,14)15/h4-5,7H,1-3H2,(H,20,21)(H,16,17,19)/t5-,7+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126622924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).