tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C15H19F4N3O3S — CID 126653976

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(CC(F)(F)F)cs1
InChIInChI=1S/C15H19F4N3O3S/c1-14(2,3)25-13(24)22-6-8(16)4-10(22)11(23)21-12-20-9(7-26-12)5-15(17,18)19/h7-8,10H,4-6H2,1-3H3,(H,20,21,23)/t8-,10+/m1/s1
InChIKeyPZAPTQASTYLGSE-SCZZXKLOSA-N
MW397.39 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126653976) has the molecular formula C15H19F4N3O3S and a molecular weight of 397.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126653976
Molecular FormulaC15H19F4N3O3S
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(CC(F)(F)F)cs1
InChIInChI=1S/C15H19F4N3O3S/c1-14(2,3)25-13(24)22-6-8(16)4-10(22)11(23)21-12-20-9(7-26-12)5-15(17,18)19/h7-8,10H,4-6H2,1-3H3,(H,20,21,23)/t8-,10+/m1/s1
InChIKeyPZAPTQASTYLGSE-SCZZXKLOSA-N
XLogP3.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 126653976) is tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(CC(F)(F)F)cs1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PZAPTQASTYLGSE-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H19F4N3O3S/c1-14(2,3)25-13(24)22-6-8(16)4-10(22)11(23)21-12-20-9(7-26-12)5-15(17,18)19/h7-8,10H,4-6H2,1-3H3,(H,20,21,23)/t8-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126653976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).