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

C18H21F3N2O6 — CID 58290555

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(F)(F)F)n2)C1=O
InChIInChI=1S/C18H21F3N2O6/c1-10(24)28-14(16(26)29-17(2,3)4)13-15(25)23(8-9-27-13)12-7-5-6-11(22-12)18(19,20)21/h5-7,13-14H,8-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyBMSOBPZCWLZHDB-ZIAGYGMSSA-N
MW418.37 g/mol
LogP2.11
Rot. Bonds4

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

tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate (PubChem CID 58290555) has the molecular formula C18H21F3N2O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
PubChem CID58290555
Molecular FormulaC18H21F3N2O6
Molecular Weight418.37 g/mol
Exact Mass418.14
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(F)(F)F)n2)C1=O
InChIInChI=1S/C18H21F3N2O6/c1-10(24)28-14(16(26)29-17(2,3)4)13-15(25)23(8-9-27-13)12-7-5-6-11(22-12)18(19,20)21/h5-7,13-14H,8-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyBMSOBPZCWLZHDB-ZIAGYGMSSA-N
XLogP2.11
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate (CID 58290555) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(F)(F)F)n2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
The InChIKey is BMSOBPZCWLZHDB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21F3N2O6/c1-10(24)28-14(16(26)29-17(2,3)4)13-15(25)23(8-9-27-13)12-7-5-6-11(22-12)18(19,20)21/h5-7,13-14H,8-9H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate has a molecular weight of 418.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetate is sourced from PubChem (CID 58290555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).