tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate

C20H25FN2O3S — CID 58631204

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cncs3)cc2)OC1(C)C
InChIInChI=1S/C20H25FN2O3S/c1-19(2,3)26-18(24)23-15(10-21)17(25-20(23,4)5)14-8-6-13(7-9-14)16-11-22-12-27-16/h6-9,11-12,15,17H,10H2,1-5H3/t15-,17-/m1/s1
InChIKeyYLJOCEFQRAGQET-NVXWUHKLSA-N
MW392.50 g/mol
LogP5.19
Rot. Bonds3

About tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58631204) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
PubChem CID58631204
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cncs3)cc2)OC1(C)C
InChIInChI=1S/C20H25FN2O3S/c1-19(2,3)26-18(24)23-15(10-21)17(25-20(23,4)5)14-8-6-13(7-9-14)16-11-22-12-27-16/h6-9,11-12,15,17H,10H2,1-5H3/t15-,17-/m1/s1
InChIKeyYLJOCEFQRAGQET-NVXWUHKLSA-N
XLogP5.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate (CID 58631204) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cncs3)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is YLJOCEFQRAGQET-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-19(2,3)26-18(24)23-15(10-21)17(25-20(23,4)5)14-8-6-13(7-9-14)16-11-22-12-27-16/h6-9,11-12,15,17H,10H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).