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

C14H19NO8 — CID 15586835

IUPAC(7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate
SMILESCC(=O)OC1C2CC(C)(OC(=O)N2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H19NO8/c1-6(16)20-10-9-5-14(4,23-13(19)15-9)12(22-8(3)18)11(10)21-7(2)17/h9-12H,5H2,1-4H3,(H,15,19)
InChIKeyGTIGBJYIZPQCHT-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.05
Rot. Bonds3

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

(7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate (PubChem CID 15586835) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate.

Molecular Properties

Compound Name(7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate
PubChem CID15586835
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name(7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate
SMILESCC(=O)OC1C2CC(C)(OC(=O)N2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H19NO8/c1-6(16)20-10-9-5-14(4,23-13(19)15-9)12(22-8(3)18)11(10)21-7(2)17/h9-12H,5H2,1-4H3,(H,15,19)
InChIKeyGTIGBJYIZPQCHT-UHFFFAOYSA-N
XLogP0.05
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate?
The IUPAC name of (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate (CID 15586835) is (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate.
What is the SMILES notation for (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate?
The canonical SMILES for (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate is CC(=O)OC1C2CC(C)(OC(=O)N2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate?
The InChIKey is GTIGBJYIZPQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO8/c1-6(16)20-10-9-5-14(4,23-13(19)15-9)12(22-8(3)18)11(10)21-7(2)17/h9-12H,5H2,1-4H3,(H,15,19).
What are the key properties of (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate?
(7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate has a molecular weight of 329.31 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-diacetyloxy-1-methyl-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl) acetate is sourced from PubChem (CID 15586835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).