[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

C17H20F3NO5 — CID 135019044

IUPAC[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C17H20F3NO5/c1-10-15(24-9-12-6-4-3-5-7-12)13(21-16(23)17(18,19)20)8-14(25-10)26-11(2)22/h3-7,10,13-15H,8-9H2,1-2H3,(H,21,23)/t10?,13-,14+,15-/m1/s1
InChIKeyBTGOWKWYVSLOQL-HXFGOILCSA-N
MW375.34 g/mol
LogP2.32
Rot. Bonds5

About [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (PubChem CID 135019044) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
PubChem CID135019044
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C17H20F3NO5/c1-10-15(24-9-12-6-4-3-5-7-12)13(21-16(23)17(18,19)20)8-14(25-10)26-11(2)22/h3-7,10,13-15H,8-9H2,1-2H3,(H,21,23)/t10?,13-,14+,15-/m1/s1
InChIKeyBTGOWKWYVSLOQL-HXFGOILCSA-N
XLogP2.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The IUPAC name of [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (CID 135019044) is [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.
What is the SMILES notation for [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The canonical SMILES for [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is CC(=O)O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1.
What is the InChIKey of [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The InChIKey is BTGOWKWYVSLOQL-HXFGOILCSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-10-15(24-9-12-6-4-3-5-7-12)13(21-16(23)17(18,19)20)8-14(25-10)26-11(2)22/h3-7,10,13-15H,8-9H2,1-2H3,(H,21,23)/t10?,13-,14+,15-/m1/s1.
What are the key properties of [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate has a molecular weight of 375.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is sourced from PubChem (CID 135019044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).