[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

C12H19NO4 — CID 121007283

IUPAC[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C12H19NO4/c1-7(14)16-11-6-9-4-5-10(13(9)3)12(11)17-8(2)15/h9-12H,4-6H2,1-3H3/t9-,10+,11+,12+/m1/s1
InChIKeySMUDTJXTHSFQDS-RHYQMDGZSA-N
MW241.29 g/mol
LogP0.72
Rot. Bonds2

About [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 121007283) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID121007283
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C12H19NO4/c1-7(14)16-11-6-9-4-5-10(13(9)3)12(11)17-8(2)15/h9-12H,4-6H2,1-3H3/t9-,10+,11+,12+/m1/s1
InChIKeySMUDTJXTHSFQDS-RHYQMDGZSA-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

Analyze [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate with MolForge

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Related Compounds

methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10354317
[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol
CID 68614175
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) 2-hydroxy-2-methylpropanoate;hydrochloride
CID 20522323
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(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
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
methyl (1R,2R,3S,5S)-3-butanoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 102446022
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (CID 121007283) is [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is SMUDTJXTHSFQDS-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(14)16-11-6-9-4-5-10(13(9)3)12(11)17-8(2)15/h9-12H,4-6H2,1-3H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
[(1S,2S,3S,5R)-2-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 [(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 121007283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).