[(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C8H11N3O3 — CID 86709012

IUPAC[(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OCC=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H11N3O3/c1-6(12)14-5-8-7(10-11-9)3-2-4-13-8/h2-3,7-8H,4-5H2,1H3/t7-,8+/m0/s1
InChIKeyJZKSAACHSLYFQF-JGVFFNPUSA-N
MW197.19 g/mol
LogP1.18
Rot. Bonds3

About [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 86709012) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID86709012
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name[(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OCC=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H11N3O3/c1-6(12)14-5-8-7(10-11-9)3-2-4-13-8/h2-3,7-8H,4-5H2,1H3/t7-,8+/m0/s1
InChIKeyJZKSAACHSLYFQF-JGVFFNPUSA-N
XLogP1.18
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.18
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': 'isolated_alkene', '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,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 86709012) is [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OCC=C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is JZKSAACHSLYFQF-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(12)14-5-8-7(10-11-9)3-2-4-13-8/h2-3,7-8H,4-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 197.19 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 86709012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).