(2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane

C13H14FN3O3 — CID 135024325

IUPAC(2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILES[N-]=[N+]=NC1C(F)[C@@H](OCc2ccccc2)C2CO[C@@H]1O2
InChIInChI=1S/C13H14FN3O3/c14-10-11(16-17-15)13-19-7-9(20-13)12(10)18-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9?,10?,11?,12-,13+/m0/s1
InChIKeyMGZUIOZKQSASPI-WGOGVWCBSA-N
MW279.27 g/mol
LogP2.34
Rot. Bonds4

About (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane

(2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 135024325) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID135024325
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name(2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILES[N-]=[N+]=NC1C(F)[C@@H](OCc2ccccc2)C2CO[C@@H]1O2
InChIInChI=1S/C13H14FN3O3/c14-10-11(16-17-15)13-19-7-9(20-13)12(10)18-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9?,10?,11?,12-,13+/m0/s1
InChIKeyMGZUIOZKQSASPI-WGOGVWCBSA-N
XLogP2.34
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
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 (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 135024325) is (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane is [N-]=[N+]=NC1C(F)[C@@H](OCc2ccccc2)C2CO[C@@H]1O2.
What is the InChIKey of (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is MGZUIOZKQSASPI-WGOGVWCBSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-10-11(16-17-15)13-19-7-9(20-13)12(10)18-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9?,10?,11?,12-,13+/m0/s1.
What are the key properties of (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
(2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 279.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 135024325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).