[7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate

C14H18N4O8 — CID 15586834

IUPAC[7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate
SMILESCC(=O)OC1C2CC(CN=[N+]=[N-])(OC(=O)N2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)23-10-9-4-14(5-16-18-15,26-13(22)17-9)12(25-8(3)21)11(10)24-7(2)20/h9-12H,4-5H2,1-3H3,(H,17,22)
InChIKeyUKSACZJPSHPAJT-UHFFFAOYSA-N
MW370.32 g/mol
LogP0.34
Rot. Bonds5

About [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate

[7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate (PubChem CID 15586834) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate.

Molecular Properties

Compound Name[7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate
PubChem CID15586834
Molecular FormulaC14H18N4O8
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name[7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate
SMILESCC(=O)OC1C2CC(CN=[N+]=[N-])(OC(=O)N2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)23-10-9-4-14(5-16-18-15,26-13(22)17-9)12(25-8(3)21)11(10)24-7(2)20/h9-12H,4-5H2,1-3H3,(H,17,22)
InChIKeyUKSACZJPSHPAJT-UHFFFAOYSA-N
XLogP0.34
TPSA165.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
The IUPAC name of [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate (CID 15586834) is [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate.
What is the SMILES notation for [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
The canonical SMILES for [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate is CC(=O)OC1C2CC(CN=[N+]=[N-])(OC(=O)N2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
The InChIKey is UKSACZJPSHPAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O8/c1-6(19)23-10-9-4-14(5-16-18-15,26-13(22)17-9)12(25-8(3)21)11(10)24-7(2)20/h9-12H,4-5H2,1-3H3,(H,17,22).
What are the key properties of [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
[7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate has a molecular weight of 370.32 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-diacetyloxy-1-(azidomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate is sourced from PubChem (CID 15586834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).