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

C13H14BrFO3 — CID 139571779

IUPAC[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
SMILESC[C@H]1[C@H](F)[C@@H](Br)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C13H14BrFO3/c1-8-10(18-12(14)11(8)15)7-17-13(16)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10-,11+,12+/m1/s1
InChIKeyTUPKQAVWPGUEMG-YJQGPUDQSA-N
MW317.15 g/mol
LogP2.94
Rot. Bonds3

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

[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate (PubChem CID 139571779) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
PubChem CID139571779
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
SMILESC[C@H]1[C@H](F)[C@@H](Br)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C13H14BrFO3/c1-8-10(18-12(14)11(8)15)7-17-13(16)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10-,11+,12+/m1/s1
InChIKeyTUPKQAVWPGUEMG-YJQGPUDQSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate
CID 123810467
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191
[(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
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101037423

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate (CID 139571779) is [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate is C[C@H]1[C@H](F)[C@@H](Br)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate?
The InChIKey is TUPKQAVWPGUEMG-YJQGPUDQSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-8-10(18-12(14)11(8)15)7-17-13(16)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10-,11+,12+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate?
[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate has a molecular weight of 317.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 139571779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).