[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

C15H15FO4 — CID 142300973

IUPAC[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESC[C@@]1(F)C[C@@H](COC(=O)/C=C/c2ccccc2)OC1=O
InChIInChI=1S/C15H15FO4/c1-15(16)9-12(20-14(15)18)10-19-13(17)8-7-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3/b8-7+/t12-,15+/m0/s1
InChIKeyPIGRLKDAWAQZDJ-RMRLKUHTSA-N
MW278.28 g/mol
LogP2.29
Rot. Bonds4

About [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 142300973) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID142300973
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESC[C@@]1(F)C[C@@H](COC(=O)/C=C/c2ccccc2)OC1=O
InChIInChI=1S/C15H15FO4/c1-15(16)9-12(20-14(15)18)10-19-13(17)8-7-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3/b8-7+/t12-,15+/m0/s1
InChIKeyPIGRLKDAWAQZDJ-RMRLKUHTSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.29
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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Related Compounds

oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride
CID 142301003
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041
[5-(3-chlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 24773322
(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid
CID 142300994
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162887028
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
CID 25172089

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 142300973) is [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is C[C@@]1(F)C[C@@H](COC(=O)/C=C/c2ccccc2)OC1=O.
What is the InChIKey of [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is PIGRLKDAWAQZDJ-RMRLKUHTSA-N. The full InChI is InChI=1S/C15H15FO4/c1-15(16)9-12(20-14(15)18)10-19-13(17)8-7-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3/b8-7+/t12-,15+/m0/s1.
What are the key properties of [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 278.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 142300973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).