[(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate

C8H11N3O3 — CID 22808782

IUPAC[(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1CC=CO[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C8H11N3O3/c1-6(12)14-7-3-2-4-13-8(7)5-10-11-9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m0/s1
InChIKeyLIFVRJRIBLNKGP-JGVFFNPUSA-N
MW197.19 g/mol
LogP1.53
Rot. Bonds3

About [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate

[(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate (PubChem CID 22808782) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate
PubChem CID22808782
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name[(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1CC=CO[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C8H11N3O3/c1-6(12)14-7-3-2-4-13-8(7)5-10-11-9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m0/s1
InChIKeyLIFVRJRIBLNKGP-JGVFFNPUSA-N
XLogP1.53
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 ≤ 51.53
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 [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate (CID 22808782) is [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1CC=CO[C@@H]1CN=[N+]=[N-].
What is the InChIKey of [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is LIFVRJRIBLNKGP-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(12)14-7-3-2-4-13-8(7)5-10-11-9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 197.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(azidomethyl)-3,4-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 22808782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).