tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate

C16H21FN6O3 — CID 177148199

IUPACtert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1c1ncn(-c2ncc(N)cc2F)n1
InChIInChI=1S/C16H21FN6O3/c1-16(2,3)26-15(24)22-4-5-25-8-12(22)13-20-9-23(21-13)14-11(17)6-10(18)7-19-14/h6-7,9,12H,4-5,8,18H2,1-3H3
InChIKeyRNMIQVGOIZGOGS-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate

tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate (PubChem CID 177148199) has the molecular formula C16H21FN6O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate
PubChem CID177148199
Molecular FormulaC16H21FN6O3
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1c1ncn(-c2ncc(N)cc2F)n1
InChIInChI=1S/C16H21FN6O3/c1-16(2,3)26-15(24)22-4-5-25-8-12(22)13-20-9-23(21-13)14-11(17)6-10(18)7-19-14/h6-7,9,12H,4-5,8,18H2,1-3H3
InChIKeyRNMIQVGOIZGOGS-UHFFFAOYSA-N
XLogP1.69
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate (CID 177148199) is tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1c1ncn(-c2ncc(N)cc2F)n1.
What is the InChIKey of tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
The InChIKey is RNMIQVGOIZGOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O3/c1-16(2,3)26-15(24)22-4-5-25-8-12(22)13-20-9-23(21-13)14-11(17)6-10(18)7-19-14/h6-7,9,12H,4-5,8,18H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 177148199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).