(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid

C15H14F3NO6 — CID 67223125

IUPAC(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)C1OCCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H14F3NO6/c1-8(20)25-12(14(22)23)11-13(21)19(6-7-24-11)10-4-2-9(3-5-10)15(16,17)18/h2-5,11-12H,6-7H2,1H3,(H,22,23)/t11?,12-/m1/s1
InChIKeyVGYJKHMLRHEYKM-PIJUOVFKSA-N
MW361.27 g/mol
LogP1.45
Rot. Bonds4

About (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid (PubChem CID 67223125) has the molecular formula C15H14F3NO6 and a molecular weight of 361.27 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid
PubChem CID67223125
Molecular FormulaC15H14F3NO6
Molecular Weight361.27 g/mol
Exact Mass361.08
IUPAC Name(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)C1OCCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H14F3NO6/c1-8(20)25-12(14(22)23)11-13(21)19(6-7-24-11)10-4-2-9(3-5-10)15(16,17)18/h2-5,11-12H,6-7H2,1H3,(H,22,23)/t11?,12-/m1/s1
InChIKeyVGYJKHMLRHEYKM-PIJUOVFKSA-N
XLogP1.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid (CID 67223125) is (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)C1OCCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid?
The InChIKey is VGYJKHMLRHEYKM-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H14F3NO6/c1-8(20)25-12(14(22)23)11-13(21)19(6-7-24-11)10-4-2-9(3-5-10)15(16,17)18/h2-5,11-12H,6-7H2,1H3,(H,22,23)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid has a molecular weight of 361.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 67223125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).