[(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C17H19F3O4 — CID 23243305

IUPAC[(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H]1OCCC[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-3-13-14(10-7-11-23-13)24-15(21)16(22-2,17(18,19)20)12-8-5-4-6-9-12/h3-6,8-9,13-14H,1,7,10-11H2,2H3/t13-,14+,16-/m0/s1
InChIKeyNSSVFJMOQFMJJI-LZWOXQAQSA-N
MW344.33 g/mol
LogP3.37
Rot. Bonds5

About [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23243305) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23243305
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name[(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H]1OCCC[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O4/c1-3-13-14(10-7-11-23-13)24-15(21)16(22-2,17(18,19)20)12-8-5-4-6-9-12/h3-6,8-9,13-14H,1,7,10-11H2,2H3/t13-,14+,16-/m0/s1
InChIKeyNSSVFJMOQFMJJI-LZWOXQAQSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23243305) is [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H]1OCCC[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is NSSVFJMOQFMJJI-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-3-13-14(10-7-11-23-13)24-15(21)16(22-2,17(18,19)20)12-8-5-4-6-9-12/h3-6,8-9,13-14H,1,7,10-11H2,2H3/t13-,14+,16-/m0/s1.
What are the key properties of [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 344.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-ethenyloxan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23243305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).