3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol

C13H18FN3O3 — CID 59154809

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol
SMILESCO[C@H](c1ccc(CC(O)CO)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H18FN3O3/c1-20-13(12(7-14)16-17-15)10-4-2-9(3-5-10)6-11(19)8-18/h2-5,11-13,18-19H,6-8H2,1H3/t11?,12-,13-/m1/s1
InChIKeyZVTPDIXQBVIFFB-VFRRUGBOSA-N
MW283.30 g/mol
LogP1.92
Rot. Bonds8

About 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol (PubChem CID 59154809) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol
PubChem CID59154809
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol
SMILESCO[C@H](c1ccc(CC(O)CO)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H18FN3O3/c1-20-13(12(7-14)16-17-15)10-4-2-9(3-5-10)6-11(19)8-18/h2-5,11-13,18-19H,6-8H2,1H3/t11?,12-,13-/m1/s1
InChIKeyZVTPDIXQBVIFFB-VFRRUGBOSA-N
XLogP1.92
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol (CID 59154809) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol is CO[C@H](c1ccc(CC(O)CO)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol?
The InChIKey is ZVTPDIXQBVIFFB-VFRRUGBOSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-20-13(12(7-14)16-17-15)10-4-2-9(3-5-10)6-11(19)8-18/h2-5,11-13,18-19H,6-8H2,1H3/t11?,12-,13-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol has a molecular weight of 283.30 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]propane-1,2-diol is sourced from PubChem (CID 59154809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).