(2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane

C15H20FN3O3 — CID 91231352

IUPAC(2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane
SMILESCO[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](F)[C@]1(Cc1ccccc1)OC
InChIInChI=1S/C15H20FN3O3/c1-10-12(18-19-17)13(16)15(21-3,14(20-2)22-10)9-11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t10-,12-,13+,14+,15+/m1/s1
InChIKeyBUMCRFNFHQTPEF-IKSZGEOFSA-N
MW309.34 g/mol
LogP3.02
Rot. Bonds5

About (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane

(2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane (PubChem CID 91231352) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane
PubChem CID91231352
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name(2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane
SMILESCO[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](F)[C@]1(Cc1ccccc1)OC
InChIInChI=1S/C15H20FN3O3/c1-10-12(18-19-17)13(16)15(21-3,14(20-2)22-10)9-11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t10-,12-,13+,14+,15+/m1/s1
InChIKeyBUMCRFNFHQTPEF-IKSZGEOFSA-N
XLogP3.02
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.02
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,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane?
The IUPAC name of (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane (CID 91231352) is (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane is CO[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](F)[C@]1(Cc1ccccc1)OC.
What is the InChIKey of (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane?
The InChIKey is BUMCRFNFHQTPEF-IKSZGEOFSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-10-12(18-19-17)13(16)15(21-3,14(20-2)22-10)9-11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t10-,12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane?
(2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane has a molecular weight of 309.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-5-azido-3-benzyl-4-fluoro-2,3-dimethoxy-6-methyloxane is sourced from PubChem (CID 91231352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).