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

C14H18BrNO8 — CID 13309815

IUPAC[7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate
SMILESCC(=O)OC1C2CC(CBr)(OC(=O)N2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18BrNO8/c1-6(17)21-10-9-4-14(5-15,24-13(20)16-9)12(23-8(3)19)11(10)22-7(2)18/h9-12H,4-5H2,1-3H3,(H,16,20)
InChIKeyQBCRENHYUIXJFL-UHFFFAOYSA-N
MW408.20 g/mol
LogP0.43
Rot. Bonds4

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

[7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate (PubChem CID 13309815) has the molecular formula C14H18BrNO8 and a molecular weight of 408.20 g/mol. Its IUPAC name is [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate.

Molecular Properties

Compound Name[7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate
PubChem CID13309815
Molecular FormulaC14H18BrNO8
Molecular Weight408.20 g/mol
Exact Mass407.02
IUPAC Name[7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate
SMILESCC(=O)OC1C2CC(CBr)(OC(=O)N2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18BrNO8/c1-6(17)21-10-9-4-14(5-15,24-13(20)16-9)12(23-8(3)19)11(10)22-7(2)18/h9-12H,4-5H2,1-3H3,(H,16,20)
InChIKeyQBCRENHYUIXJFL-UHFFFAOYSA-N
XLogP0.43
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
The IUPAC name of [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate (CID 13309815) is [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate.
What is the SMILES notation for [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
The canonical SMILES for [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate is CC(=O)OC1C2CC(CBr)(OC(=O)N2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
The InChIKey is QBCRENHYUIXJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO8/c1-6(17)21-10-9-4-14(5-15,24-13(20)16-9)12(23-8(3)19)11(10)22-7(2)18/h9-12H,4-5H2,1-3H3,(H,16,20).
What are the key properties of [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate?
[7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate has a molecular weight of 408.20 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-diacetyloxy-1-(bromomethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl] acetate is sourced from PubChem (CID 13309815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).