tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate

C13H24NO2+ — CID 173485695

IUPACtert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CC2CC[NH+]1CC2
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)9-11-8-10-4-6-14(11)7-5-10/h10-11H,4-9H2,1-3H3/p+1
InChIKeyTUMJRFFQRACVNR-UHFFFAOYSA-O
MW226.34 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate

tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate (PubChem CID 173485695) has the molecular formula C13H24NO2+ and a molecular weight of 226.34 g/mol. Its IUPAC name is tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate
PubChem CID173485695
Molecular FormulaC13H24NO2+
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Nametert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CC2CC[NH+]1CC2
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)9-11-8-10-4-6-14(11)7-5-10/h10-11H,4-9H2,1-3H3/p+1
InChIKeyTUMJRFFQRACVNR-UHFFFAOYSA-O
XLogP0.79
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-(1-azabicyclo[2.2.2]octan-2-yl)acetate
CID 11030476
trans-tert-butyl (1R,2R)-2-piperazin-1-ylcyclohexane-1-carboxylate
CID 12068984
2-Ethoxycarbonylmethyl-quinuclidine
CID 21503370
2-Ethoxycarbonylmethyl-quinuclidine hydrochloride
CID 21503371
trans-tert-butyl (1S,2S)-2-piperazin-1-ylcyclohexane-1-carboxylate
CID 59992106
Tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate
CID 123159670
Tert-butyl 2-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 140082183
tert-butyl (2R)-2-piperazin-1-ylcyclohexane-1-carboxylate
CID 140489685
Tert-butyl 1-methyl-2-piperidin-4-ylpiperidine-4-carboxylate
CID 175919021
Ethyl 2-(4-methylpiperidin-2-yl)acetate
CID 53699157
Methyl 3-[1-(1-oxa-9-azaspiro[5.5]undec-4-yl)-4-piperidinyl]propanoate dihydrochloride
CID 146043492
Methyl 3-[1-(1-oxa-9-azaspiro[5.5]undecan-4-yl)piperidin-4-yl]propanoate;dihydrochloride
CID 154920771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate?
The IUPAC name of tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate (CID 173485695) is tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate is CC(C)(C)OC(=O)CC1CC2CC[NH+]1CC2.
What is the InChIKey of tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate?
The InChIKey is TUMJRFFQRACVNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)9-11-8-10-4-6-14(11)7-5-10/h10-11H,4-9H2,1-3H3/p+1.
What are the key properties of tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate?
tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate has a molecular weight of 226.34 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate is sourced from PubChem (CID 173485695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).