ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate

C14H15FO5 — CID 11482939

IUPACethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H](COc2ccc(F)cc2)OC1=O
InChIInChI=1S/C14H15FO5/c1-2-18-13(16)12-7-11(20-14(12)17)8-19-10-5-3-9(15)4-6-10/h3-6,11-12H,2,7-8H2,1H3/t11-,12?/m0/s1
InChIKeyJLNDDELBJHDXMH-PXYINDEMSA-N
MW282.27 g/mol
LogP1.70
Rot. Bonds5

About ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate

ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate (PubChem CID 11482939) has the molecular formula C14H15FO5 and a molecular weight of 282.27 g/mol. Its IUPAC name is ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
PubChem CID11482939
Molecular FormulaC14H15FO5
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Nameethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H](COc2ccc(F)cc2)OC1=O
InChIInChI=1S/C14H15FO5/c1-2-18-13(16)12-7-11(20-14(12)17)8-19-10-5-3-9(15)4-6-10/h3-6,11-12H,2,7-8H2,1H3/t11-,12?/m0/s1
InChIKeyJLNDDELBJHDXMH-PXYINDEMSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]acetate
CID 99979464
ethyl 4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoate
CID 60673999
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate
CID 57173453
ethyl 5-[hydroxy(phenyl)methyl]-2-oxooxolane-3-carboxylate
CID 101462180
ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 101256670
ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 175220190
1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanone
CID 66362964
(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
CID 10856544
methyl 2-oxo-5-propyloxolane-3-carboxylate
CID 23093354
2-[(4-fluorophenoxy)methyl]-5-methanidyloxolane;tungsten(2+)
CID 20590710
ethyl 4-(morpholin-2-ylmethoxy)benzoate
CID 19983185

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate (CID 11482939) is ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate is CCOC(=O)C1C[C@@H](COc2ccc(F)cc2)OC1=O.
What is the InChIKey of ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate?
The InChIKey is JLNDDELBJHDXMH-PXYINDEMSA-N. The full InChI is InChI=1S/C14H15FO5/c1-2-18-13(16)12-7-11(20-14(12)17)8-19-10-5-3-9(15)4-6-10/h3-6,11-12H,2,7-8H2,1H3/t11-,12?/m0/s1.
What are the key properties of ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate?
ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 11482939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).