tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate

C23H25FN4O3 — CID 118412982

IUPACtert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(-c3cn(-c4ccc(F)cc4)nn3)cc2)C1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)31-22(29)27-12-13-30-21(15-27)17-6-4-16(5-7-17)20-14-28(26-25-20)19-10-8-18(24)9-11-19/h4-11,14,21H,12-13,15H2,1-3H3/t21-/m1/s1
InChIKeyCTKGQVHKKKZVLF-OAQYLSRUSA-N
MW424.48 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate (PubChem CID 118412982) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate
PubChem CID118412982
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Nametert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(-c3cn(-c4ccc(F)cc4)nn3)cc2)C1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)31-22(29)27-12-13-30-21(15-27)17-6-4-16(5-7-17)20-14-28(26-25-20)19-10-8-18(24)9-11-19/h4-11,14,21H,12-13,15H2,1-3H3/t21-/m1/s1
InChIKeyCTKGQVHKKKZVLF-OAQYLSRUSA-N
XLogP4.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate (CID 118412982) is tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(-c3cn(-c4ccc(F)cc4)nn3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate?
The InChIKey is CTKGQVHKKKZVLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-23(2,3)31-22(29)27-12-13-30-21(15-27)17-6-4-16(5-7-17)20-14-28(26-25-20)19-10-8-18(24)9-11-19/h4-11,14,21H,12-13,15H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[1-(4-fluorophenyl)triazol-4-yl]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 118412982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).