[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate

C13H18N2O7 — CID 24769927

IUPAC[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@H]2C[C@H](NC(=O)N2)[C@H]1OC(C)=O
InChIInChI=1S/C13H18N2O7/c1-5(16)20-10-8-4-9(15-13(19)14-8)11(21-6(2)17)12(10)22-7(3)18/h8-12H,4H2,1-3H3,(H2,14,15,19)/t8-,9+,10+,11-,12?
InChIKeyRTVZPMFYHUQARI-ZLERWKPPSA-N
MW314.29 g/mol
LogP-0.76
Rot. Bonds3

About [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate

[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate (PubChem CID 24769927) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate
PubChem CID24769927
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@H]2C[C@H](NC(=O)N2)[C@H]1OC(C)=O
InChIInChI=1S/C13H18N2O7/c1-5(16)20-10-8-4-9(15-13(19)14-8)11(21-6(2)17)12(10)22-7(3)18/h8-12H,4H2,1-3H3,(H2,14,15,19)/t8-,9+,10+,11-,12?
InChIKeyRTVZPMFYHUQARI-ZLERWKPPSA-N
XLogP-0.76
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate with MolForge

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Related Compounds

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[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate
CID 101286872
(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
CID 130020157
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
CID 22089000
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate?
The IUPAC name of [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate (CID 24769927) is [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate.
What is the SMILES notation for [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate?
The canonical SMILES for [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@H]2C[C@H](NC(=O)N2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate?
The InChIKey is RTVZPMFYHUQARI-ZLERWKPPSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-5(16)20-10-8-4-9(15-13(19)14-8)11(21-6(2)17)12(10)22-7(3)18/h8-12H,4H2,1-3H3,(H2,14,15,19)/t8-,9+,10+,11-,12?.
What are the key properties of [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate?
[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate has a molecular weight of 314.29 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate is sourced from PubChem (CID 24769927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).