[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate

C14H16BrFO3 — CID 126629638

IUPAC[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
SMILESCC[C@H]1OC(OC(=O)c2ccccc2)[C@@](F)(Br)[C@@H]1C
InChIInChI=1S/C14H16BrFO3/c1-3-11-9(2)14(15,16)13(18-11)19-12(17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-,13?,14-/m1/s1
InChIKeyPMKOUEOUOLSCST-VMGVKNCNSA-N
MW331.18 g/mol
LogP3.68
Rot. Bonds3

About [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate

[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate (PubChem CID 126629638) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
PubChem CID126629638
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Name[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
SMILESCC[C@H]1OC(OC(=O)c2ccccc2)[C@@](F)(Br)[C@@H]1C
InChIInChI=1S/C14H16BrFO3/c1-3-11-9(2)14(15,16)13(18-11)19-12(17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-,13?,14-/m1/s1
InChIKeyPMKOUEOUOLSCST-VMGVKNCNSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
CID 58341408
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,3R,5S)-5-bromo-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 89374199
(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate
CID 20747746
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate
CID 134522291
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate?
The IUPAC name of [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate (CID 126629638) is [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate?
The canonical SMILES for [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate is CC[C@H]1OC(OC(=O)c2ccccc2)[C@@](F)(Br)[C@@H]1C.
What is the InChIKey of [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate?
The InChIKey is PMKOUEOUOLSCST-VMGVKNCNSA-N. The full InChI is InChI=1S/C14H16BrFO3/c1-3-11-9(2)14(15,16)13(18-11)19-12(17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-,13?,14-/m1/s1.
What are the key properties of [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate?
[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate has a molecular weight of 331.18 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate is sourced from PubChem (CID 126629638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).