tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate

C21H25FN2O5S — CID 121397205

IUPACtert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC2(F)CN(C(=O)OC(C)(C)C)C2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C21H25FN2O5S/c1-13-9-23-17(30-13)14-6-15(18(25)27-5)8-16(7-14)28-12-21(22)10-24(11-21)19(26)29-20(2,3)4/h6-9H,10-12H2,1-5H3
InChIKeyRNKVXANGKRYHRX-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 121397205) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate
PubChem CID121397205
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Nametert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC2(F)CN(C(=O)OC(C)(C)C)C2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C21H25FN2O5S/c1-13-9-23-17(30-13)14-6-15(18(25)27-5)8-16(7-14)28-12-21(22)10-24(11-21)19(26)29-20(2,3)4/h6-9H,10-12H2,1-5H3
InChIKeyRNKVXANGKRYHRX-UHFFFAOYSA-N
XLogP4.24
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate (CID 121397205) is tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate is COC(=O)c1cc(OCC2(F)CN(C(=O)OC(C)(C)C)C2)cc(-c2ncc(C)s2)c1.
What is the InChIKey of tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is RNKVXANGKRYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-13-9-23-17(30-13)14-6-15(18(25)27-5)8-16(7-14)28-12-21(22)10-24(11-21)19(26)29-20(2,3)4/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 121397205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).