[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride

C12H20ClNO4 — CID 139016634

IUPAC[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
SMILESCC(=O)O[C@@H]1CC[C@H]2N[C@@H]1CC[C@H]2OC(C)=O.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-7(14)16-11-5-3-10-12(17-8(2)15)6-4-9(11)13-10;/h9-13H,3-6H2,1-2H3;1H/t9-,10-,11-,12-;/m1./s1
InChIKeyZLKVQPSZMXOBBP-ZSMCIIQFSA-N
MW277.75 g/mol
LogP1.19
Rot. Bonds2

About [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride

[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride (PubChem CID 139016634) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
PubChem CID139016634
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
SMILESCC(=O)O[C@@H]1CC[C@H]2N[C@@H]1CC[C@H]2OC(C)=O.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-7(14)16-11-5-3-10-12(17-8(2)15)6-4-9(11)13-10;/h9-13H,3-6H2,1-2H3;1H/t9-,10-,11-,12-;/m1./s1
InChIKeyZLKVQPSZMXOBBP-ZSMCIIQFSA-N
XLogP1.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride with MolForge

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Related Compounds

(2-methoxycyclobutyl) acetate
CID 68941344
2,6-dimethoxy-9-azabicyclo[3.3.1]nonane;hydrochloride
CID 138987613
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(3S,4S)-3-acetyloxypiperidin-4-yl] acetate
CID 59640733
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
[(4S)-3-acetyloxypiperidin-4-yl] acetate
CID 66827277
(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
CID 13013140

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride?
The IUPAC name of [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride (CID 139016634) is [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride.
What is the SMILES notation for [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride?
The canonical SMILES for [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride is CC(=O)O[C@@H]1CC[C@H]2N[C@@H]1CC[C@H]2OC(C)=O.Cl.
What is the InChIKey of [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride?
The InChIKey is ZLKVQPSZMXOBBP-ZSMCIIQFSA-N. The full InChI is InChI=1S/C12H19NO4.ClH/c1-7(14)16-11-5-3-10-12(17-8(2)15)6-4-9(11)13-10;/h9-13H,3-6H2,1-2H3;1H/t9-,10-,11-,12-;/m1./s1.
What are the key properties of [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride?
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride is sourced from PubChem (CID 139016634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).