[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate

C14H15N3O4 — CID 134865110

IUPAC[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate
SMILESCOC1OC(CN=[N+]=[N-])C=CC1OC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O4/c1-19-14-12(8-7-11(20-14)9-16-17-15)21-13(18)10-5-3-2-4-6-10/h2-8,11-12,14H,9H2,1H3
InChIKeyHYFNCRJDIJEWDD-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.45
Rot. Bonds5

About [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate

[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate (PubChem CID 134865110) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate.

Molecular Properties

Compound Name[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate
PubChem CID134865110
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate
SMILESCOC1OC(CN=[N+]=[N-])C=CC1OC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O4/c1-19-14-12(8-7-11(20-14)9-16-17-15)21-13(18)10-5-3-2-4-6-10/h2-8,11-12,14H,9H2,1H3
InChIKeyHYFNCRJDIJEWDD-UHFFFAOYSA-N
XLogP2.45
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate
CID 102030801
[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10570689
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047

Frequently Asked Questions

What is the IUPAC name of [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate?
The IUPAC name of [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate (CID 134865110) is [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate.
What is the SMILES notation for [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate?
The canonical SMILES for [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate is COC1OC(CN=[N+]=[N-])C=CC1OC(=O)c1ccccc1.
What is the InChIKey of [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate?
The InChIKey is HYFNCRJDIJEWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-19-14-12(8-7-11(20-14)9-16-17-15)21-13(18)10-5-3-2-4-6-10/h2-8,11-12,14H,9H2,1H3.
What are the key properties of [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate?
[6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate has a molecular weight of 289.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azidomethyl)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] benzoate is sourced from PubChem (CID 134865110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).