[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

C12H19NO4 — CID 90973555

IUPAC[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC2C[C@H](OC(C)=O)C(C1)N2C
InChIInChI=1S/C12H19NO4/c1-7(14)16-10-4-9-5-12(17-8(2)15)11(6-10)13(9)3/h9-12H,4-6H2,1-3H3/t9?,10-,11?,12-/m0/s1
InChIKeyZBNGGJNWFWYOJK-ADPBJBESSA-N
MW241.29 g/mol
LogP0.72
Rot. Bonds2

About [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 90973555) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID90973555
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC2C[C@H](OC(C)=O)C(C1)N2C
InChIInChI=1S/C12H19NO4/c1-7(14)16-10-4-9-5-12(17-8(2)15)11(6-10)13(9)3/h9-12H,4-6H2,1-3H3/t9?,10-,11?,12-/m0/s1
InChIKeyZBNGGJNWFWYOJK-ADPBJBESSA-N
XLogP0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate
CID 14413726
[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 121007283
1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate
CID 46832818
[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
CID 162817082
1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate
CID 162935194
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
CID 162866336
methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10354317

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (CID 90973555) is [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@H]1CC2C[C@H](OC(C)=O)C(C1)N2C.
What is the InChIKey of [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is ZBNGGJNWFWYOJK-ADPBJBESSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(14)16-10-4-9-5-12(17-8(2)15)11(6-10)13(9)3/h9-12H,4-6H2,1-3H3/t9?,10-,11?,12-/m0/s1.
What are the key properties of [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 241.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 90973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).