[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate

C11H18N4O5 — CID 5203184

IUPAC[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
SMILESCOC1CC(NC(C)=O)C(OC(C)=O)C(CN=[N+]=[N-])O1
InChIInChI=1S/C11H18N4O5/c1-6(16)14-8-4-10(18-3)20-9(5-13-15-12)11(8)19-7(2)17/h8-11H,4-5H2,1-3H3,(H,14,16)
InChIKeyVKEYMYCXWAUUIN-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.49
Rot. Bonds5

About [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate

[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 5203184) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
PubChem CID5203184
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
SMILESCOC1CC(NC(C)=O)C(OC(C)=O)C(CN=[N+]=[N-])O1
InChIInChI=1S/C11H18N4O5/c1-6(16)14-8-4-10(18-3)20-9(5-13-15-12)11(8)19-7(2)17/h8-11H,4-5H2,1-3H3,(H,14,16)
InChIKeyVKEYMYCXWAUUIN-UHFFFAOYSA-N
XLogP0.49
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
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

[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
N-[(2R,3S,4S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 101213894
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
CID 122493863
[(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
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 118040299
[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 132988601
[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 102370959
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450

Frequently Asked Questions

What is the IUPAC name of [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate (CID 5203184) is [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate is COC1CC(NC(C)=O)C(OC(C)=O)C(CN=[N+]=[N-])O1.
What is the InChIKey of [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate?
The InChIKey is VKEYMYCXWAUUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-6(16)14-8-4-10(18-3)20-9(5-13-15-12)11(8)19-7(2)17/h8-11H,4-5H2,1-3H3,(H,14,16).
What are the key properties of [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate?
[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 286.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 5203184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).