[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C18H20F3NO4 — CID 9109706

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H]1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C18H20F3NO4/c1-12-9-22(10-13(2)26-12)16(23)11-25-17(24)8-5-14-3-6-15(7-4-14)18(19,20)21/h3-8,12-13H,9-11H2,1-2H3/b8-5+/t12-,13-/m0/s1
InChIKeyYDHBFXOFWIJYBH-BVAIOKDQSA-N
MW371.36 g/mol
LogP2.90
Rot. Bonds4

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 9109706) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID9109706
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H]1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C18H20F3NO4/c1-12-9-22(10-13(2)26-12)16(23)11-25-17(24)8-5-14-3-6-15(7-4-14)18(19,20)21/h3-8,12-13H,9-11H2,1-2H3/b8-5+/t12-,13-/m0/s1
InChIKeyYDHBFXOFWIJYBH-BVAIOKDQSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 9109706) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H]1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C[C@H](C)O1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is YDHBFXOFWIJYBH-BVAIOKDQSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-12-9-22(10-13(2)26-12)16(23)11-25-17(24)8-5-14-3-6-15(7-4-14)18(19,20)21/h3-8,12-13H,9-11H2,1-2H3/b8-5+/t12-,13-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 371.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 9109706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).