tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate

C17H21F3N2O6 — CID 118496254

IUPACtert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
SMILESCC(C)(C)OC(=O)C(O)C1(CO)OCCN(c2cccc(C(F)(F)F)n2)C1=O
InChIInChI=1S/C17H21F3N2O6/c1-15(2,3)28-13(25)12(24)16(9-23)14(26)22(7-8-27-16)11-6-4-5-10(21-11)17(18,19)20/h4-6,12,23-24H,7-9H2,1-3H3
InChIKeyUIHYZXVGAYVWOR-UHFFFAOYSA-N
MW406.36 g/mol
LogP0.90
Rot. Bonds4

About tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate

tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate (PubChem CID 118496254) has the molecular formula C17H21F3N2O6 and a molecular weight of 406.36 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
PubChem CID118496254
Molecular FormulaC17H21F3N2O6
Molecular Weight406.36 g/mol
Exact Mass406.14
IUPAC Nametert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
SMILESCC(C)(C)OC(=O)C(O)C1(CO)OCCN(c2cccc(C(F)(F)F)n2)C1=O
InChIInChI=1S/C17H21F3N2O6/c1-15(2,3)28-13(25)12(24)16(9-23)14(26)22(7-8-27-16)11-6-4-5-10(21-11)17(18,19)20/h4-6,12,23-24H,7-9H2,1-3H3
InChIKeyUIHYZXVGAYVWOR-UHFFFAOYSA-N
XLogP0.90
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
The IUPAC name of tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate (CID 118496254) is tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate is CC(C)(C)OC(=O)C(O)C1(CO)OCCN(c2cccc(C(F)(F)F)n2)C1=O.
What is the InChIKey of tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
The InChIKey is UIHYZXVGAYVWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O6/c1-15(2,3)28-13(25)12(24)16(9-23)14(26)22(7-8-27-16)11-6-4-5-10(21-11)17(18,19)20/h4-6,12,23-24H,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate has a molecular weight of 406.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-2-[2-(hydroxymethyl)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate is sourced from PubChem (CID 118496254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).