(9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate

C14H17NO6 — CID 91901090

IUPAC(9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
SMILESCC(=O)OC1C2CC(C1OC(C)=O)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C14H17NO6/c1-5(16)20-11-7-4-8(12(11)21-6(2)17)10-9(7)13(18)15(3)14(10)19/h7-12H,4H2,1-3H3
InChIKeySJPJWFVUEGVUKN-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.27
Rot. Bonds2

About (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate

(9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate (PubChem CID 91901090) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
PubChem CID91901090
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
SMILESCC(=O)OC1C2CC(C1OC(C)=O)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C14H17NO6/c1-5(16)20-11-7-4-8(12(11)21-6(2)17)10-9(7)13(18)15(3)14(10)19/h7-12H,4H2,1-3H3
InChIKeySJPJWFVUEGVUKN-UHFFFAOYSA-N
XLogP-0.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate?
The IUPAC name of (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate (CID 91901090) is (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate.
What is the SMILES notation for (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate?
The canonical SMILES for (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate is CC(=O)OC1C2CC(C1OC(C)=O)C1C(=O)N(C)C(=O)C21.
What is the InChIKey of (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate?
The InChIKey is SJPJWFVUEGVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-5(16)20-11-7-4-8(12(11)21-6(2)17)10-9(7)13(18)15(3)14(10)19/h7-12H,4H2,1-3H3.
What are the key properties of (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate?
(9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate has a molecular weight of 295.29 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate is sourced from PubChem (CID 91901090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).