(5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate

C13H21NO4 — CID 564958

IUPAC(5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC(OC(C)=O)C2CCC1N2C
InChIInChI=1S/C13H21NO4/c1-8(15)17-12-6-7-13(18-9(2)16)11-5-4-10(12)14(11)3/h10-13H,4-7H2,1-3H3
InChIKeyBVVADFYLOXMEEW-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.11
Rot. Bonds2

About (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate

(5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate (PubChem CID 564958) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate
PubChem CID564958
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC(OC(C)=O)C2CCC1N2C
InChIInChI=1S/C13H21NO4/c1-8(15)17-12-6-7-13(18-9(2)16)11-5-4-10(12)14(11)3/h10-13H,4-7H2,1-3H3
InChIKeyBVVADFYLOXMEEW-UHFFFAOYSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate?
The IUPAC name of (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate (CID 564958) is (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate.
What is the SMILES notation for (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate?
The canonical SMILES for (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate is CC(=O)OC1CCC(OC(C)=O)C2CCC1N2C.
What is the InChIKey of (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate?
The InChIKey is BVVADFYLOXMEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(15)17-12-6-7-13(18-9(2)16)11-5-4-10(12)14(11)3/h10-13H,4-7H2,1-3H3.
What are the key properties of (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate?
(5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate has a molecular weight of 255.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-9-methyl-9-azabicyclo[4.2.1]nonan-2-yl) acetate is sourced from PubChem (CID 564958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).