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

C14H16FIO4 — CID 163578784

IUPAC[(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate
SMILESCO[C@]1(CI)OC(C)[C@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C14H16FIO4/c1-9-11(15)12(14(8-16,18-2)20-9)19-13(17)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t9?,11-,12-,14+/m0/s1
InChIKeyGFTVLJXNBWHNFX-LJSAAOIKSA-N
MW394.18 g/mol
LogP2.75
Rot. Bonds4

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

[(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate (PubChem CID 163578784) has the molecular formula C14H16FIO4 and a molecular weight of 394.18 g/mol. Its IUPAC name is [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate
PubChem CID163578784
Molecular FormulaC14H16FIO4
Molecular Weight394.18 g/mol
Exact Mass394.01
IUPAC Name[(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate
SMILESCO[C@]1(CI)OC(C)[C@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C14H16FIO4/c1-9-11(15)12(14(8-16,18-2)20-9)19-13(17)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t9?,11-,12-,14+/m0/s1
InChIKeyGFTVLJXNBWHNFX-LJSAAOIKSA-N
XLogP2.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate (CID 163578784) is [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate is CO[C@]1(CI)OC(C)[C@H](F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate?
The InChIKey is GFTVLJXNBWHNFX-LJSAAOIKSA-N. The full InChI is InChI=1S/C14H16FIO4/c1-9-11(15)12(14(8-16,18-2)20-9)19-13(17)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t9?,11-,12-,14+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate?
[(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate has a molecular weight of 394.18 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 163578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).