[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

C16H18F3NO5 — CID 134863987

IUPAC[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCC1O[C@@H](O)C[C@@](C)(NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H18F3NO5/c1-9-12(25-13(22)10-6-4-3-5-7-10)15(2,8-11(21)24-9)20-14(23)16(17,18)19/h3-7,9,11-12,21H,8H2,1-2H3,(H,20,23)/t9?,11-,12-,15-/m1/s1
InChIKeyGIWCQGFKHCHHCB-MSJRJPAQSA-N
MW361.32 g/mol
LogP1.78
Rot. Bonds3

About [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (PubChem CID 134863987) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
PubChem CID134863987
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCC1O[C@@H](O)C[C@@](C)(NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H18F3NO5/c1-9-12(25-13(22)10-6-4-3-5-7-10)15(2,8-11(21)24-9)20-14(23)16(17,18)19/h3-7,9,11-12,21H,8H2,1-2H3,(H,20,23)/t9?,11-,12-,15-/m1/s1
InChIKeyGIWCQGFKHCHHCB-MSJRJPAQSA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (CID 134863987) is [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is CC1O[C@@H](O)C[C@@](C)(NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The InChIKey is GIWCQGFKHCHHCB-MSJRJPAQSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-9-12(25-13(22)10-6-4-3-5-7-10)15(2,8-11(21)24-9)20-14(23)16(17,18)19/h3-7,9,11-12,21H,8H2,1-2H3,(H,20,23)/t9?,11-,12-,15-/m1/s1.
What are the key properties of [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
[(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate has a molecular weight of 361.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-6-hydroxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is sourced from PubChem (CID 134863987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).