1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate

C8H13NO3 — CID 68769471

IUPAC1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
SMILESO=C(O)OC1CN2CCC1CC2
InChIInChI=1S/C8H13NO3/c10-8(11)12-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2,(H,10,11)
InChIKeyQYVWMSCAVOBZCE-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.78
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate

1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate (PubChem CID 68769471) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
PubChem CID68769471
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
SMILESO=C(O)OC1CN2CCC1CC2
InChIInChI=1S/C8H13NO3/c10-8(11)12-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2,(H,10,11)
InChIKeyQYVWMSCAVOBZCE-UHFFFAOYSA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate
CID 7071247
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
CID 177370629
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
CID 101253937
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate
CID 13371163

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate (CID 68769471) is 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate is O=C(O)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate?
The InChIKey is QYVWMSCAVOBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(11)12-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2,(H,10,11).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate?
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate has a molecular weight of 171.20 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate is sourced from PubChem (CID 68769471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).