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

C17H20F3NO5 — CID 134863945

IUPAC[(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C(C)O1
InChIInChI=1S/C17H20F3NO5/c1-10-13(26-14(22)11-7-5-4-6-8-11)16(2,9-12(24-3)25-10)21-15(23)17(18,19)20/h4-8,10,12-13H,9H2,1-3H3,(H,21,23)/t10?,12-,13+,16+/m0/s1
InChIKeyGUCIVYCHIVJNAB-LFVISLSLSA-N
MW375.34 g/mol
LogP2.43
Rot. Bonds4

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

[(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (PubChem CID 134863945) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
PubChem CID134863945
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name[(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C(C)O1
InChIInChI=1S/C17H20F3NO5/c1-10-13(26-14(22)11-7-5-4-6-8-11)16(2,9-12(24-3)25-10)21-15(23)17(18,19)20/h4-8,10,12-13H,9H2,1-3H3,(H,21,23)/t10?,12-,13+,16+/m0/s1
InChIKeyGUCIVYCHIVJNAB-LFVISLSLSA-N
XLogP2.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (CID 134863945) is [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is CO[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C(C)O1.
What is the InChIKey of [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The InChIKey is GUCIVYCHIVJNAB-LFVISLSLSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-10-13(26-14(22)11-7-5-4-6-8-11)16(2,9-12(24-3)25-10)21-15(23)17(18,19)20/h4-8,10,12-13H,9H2,1-3H3,(H,21,23)/t10?,12-,13+,16+/m0/s1.
What are the key properties of [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
[(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate has a molecular weight of 375.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is sourced from PubChem (CID 134863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).