[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate

C9H13N3O5 — CID 91093557

IUPAC[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](CN=[N+]=[N-])C[C@H]1OC(C)=O
InChIInChI=1S/C9H13N3O5/c1-5(13)15-8-3-7(4-11-12-10)17-9(8)16-6(2)14/h7-9H,3-4H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyAIYPCVHSKAYRPY-ZAZKALAHSA-N
MW243.22 g/mol
LogP0.91
Rot. Bonds4

About [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate

[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate (PubChem CID 91093557) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
PubChem CID91093557
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](CN=[N+]=[N-])C[C@H]1OC(C)=O
InChIInChI=1S/C9H13N3O5/c1-5(13)15-8-3-7(4-11-12-10)17-9(8)16-6(2)14/h7-9H,3-4H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyAIYPCVHSKAYRPY-ZAZKALAHSA-N
XLogP0.91
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
CID 71182508
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate
CID 164843882
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate (CID 91093557) is [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate is CC(=O)OC1O[C@@H](CN=[N+]=[N-])C[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate?
The InChIKey is AIYPCVHSKAYRPY-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-5(13)15-8-3-7(4-11-12-10)17-9(8)16-6(2)14/h7-9H,3-4H2,1-2H3/t7-,8-,9?/m1/s1.
What are the key properties of [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate?
[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate has a molecular weight of 243.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 91093557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).