ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate

C16H19FO3 — CID 102471768

IUPACethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
SMILESCCOC(=O)[C@](F)(C(C)=O)[C@H](C)/C=C/c1ccccc1
InChIInChI=1S/C16H19FO3/c1-4-20-15(19)16(17,13(3)18)12(2)10-11-14-8-6-5-7-9-14/h5-12H,4H2,1-3H3/b11-10+/t12-,16-/m1/s1
InChIKeyPVAVSFRYSOZQJI-WKPMEBPRSA-N
MW278.32 g/mol
LogP3.20
Rot. Bonds6

About ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate

ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate (PubChem CID 102471768) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
PubChem CID102471768
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nameethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
SMILESCCOC(=O)[C@](F)(C(C)=O)[C@H](C)/C=C/c1ccccc1
InChIInChI=1S/C16H19FO3/c1-4-20-15(19)16(17,13(3)18)12(2)10-11-14-8-6-5-7-9-14/h5-12H,4H2,1-3H3/b11-10+/t12-,16-/m1/s1
InChIKeyPVAVSFRYSOZQJI-WKPMEBPRSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate?
The IUPAC name of ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate (CID 102471768) is ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate?
The canonical SMILES for ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate is CCOC(=O)[C@](F)(C(C)=O)[C@H](C)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate?
The InChIKey is PVAVSFRYSOZQJI-WKPMEBPRSA-N. The full InChI is InChI=1S/C16H19FO3/c1-4-20-15(19)16(17,13(3)18)12(2)10-11-14-8-6-5-7-9-14/h5-12H,4H2,1-3H3/b11-10+/t12-,16-/m1/s1.
What are the key properties of ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate?
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate has a molecular weight of 278.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate is sourced from PubChem (CID 102471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).