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

C19H22F3NO6 — CID 58181659

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C19H22F3NO6/c1-11(24)28-15(17(26)29-18(2,3)4)14-16(25)23(9-10-27-14)13-7-5-12(6-8-13)19(20,21)22/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyCXFKGJGUBSAOTL-HUUCEWRRSA-N
MW417.38 g/mol
LogP2.71
Rot. Bonds4

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

tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate (PubChem CID 58181659) has the molecular formula C19H22F3NO6 and a molecular weight of 417.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate
PubChem CID58181659
Molecular FormulaC19H22F3NO6
Molecular Weight417.38 g/mol
Exact Mass417.14
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C19H22F3NO6/c1-11(24)28-15(17(26)29-18(2,3)4)14-16(25)23(9-10-27-14)13-7-5-12(6-8-13)19(20,21)22/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyCXFKGJGUBSAOTL-HUUCEWRRSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate (CID 58181659) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate?
The InChIKey is CXFKGJGUBSAOTL-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22F3NO6/c1-11(24)28-15(17(26)29-18(2,3)4)14-16(25)23(9-10-27-14)13-7-5-12(6-8-13)19(20,21)22/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate has a molecular weight of 417.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetate is sourced from PubChem (CID 58181659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).