(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate

C12H21NO2 — CID 21498552

IUPAC(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate
SMILESCC(=O)OC1CC2(C)CCC1C(C)(C)N2
InChIInChI=1S/C12H21NO2/c1-8(14)15-10-7-12(4)6-5-9(10)11(2,3)13-12/h9-10,13H,5-7H2,1-4H3
InChIKeyJYTCWIMZPREZKL-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.86
Rot. Bonds1

About (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate

(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate (PubChem CID 21498552) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate
PubChem CID21498552
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate
SMILESCC(=O)OC1CC2(C)CCC1C(C)(C)N2
InChIInChI=1S/C12H21NO2/c1-8(14)15-10-7-12(4)6-5-9(10)11(2,3)13-12/h9-10,13H,5-7H2,1-4H3
InChIKeyJYTCWIMZPREZKL-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]butanedioic acid
CID 54155398
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254787
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate
CID 11760551
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(2-methoxycyclobutyl) acetate
CID 68941344
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
CID 139016634

Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate?
The IUPAC name of (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate (CID 21498552) is (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate.
What is the SMILES notation for (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate?
The canonical SMILES for (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate is CC(=O)OC1CC2(C)CCC1C(C)(C)N2.
What is the InChIKey of (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate?
The InChIKey is JYTCWIMZPREZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(14)15-10-7-12(4)6-5-9(10)11(2,3)13-12/h9-10,13H,5-7H2,1-4H3.
What are the key properties of (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate?
(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate has a molecular weight of 211.30 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate is sourced from PubChem (CID 21498552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).