(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol

C11H22NO2+ — CID 67546957

IUPAC(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCCOCC[N+]12CCC(CC1)[C@@H](O)C2
InChIInChI=1S/C11H22NO2/c1-2-14-8-7-12-5-3-10(4-6-12)11(13)9-12/h10-11,13H,2-9H2,1H3/q+1/t10?,11-,12?/m0/s1
InChIKeyYKDHKDPMSVBPRE-CXQJBGSLSA-N
MW200.30 g/mol
LogP0.62
Rot. Bonds4

About (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol

(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 67546957) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID67546957
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCCOCC[N+]12CCC(CC1)[C@@H](O)C2
InChIInChI=1S/C11H22NO2/c1-2-14-8-7-12-5-3-10(4-6-12)11(13)9-12/h10-11,13H,2-9H2,1H3/q+1/t10?,11-,12?/m0/s1
InChIKeyYKDHKDPMSVBPRE-CXQJBGSLSA-N
XLogP0.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(+-)-3-Quinuclidinol
CID 15381
3-Quinuclidinol, (+)-
CID 736411
3-Quinuclidinol, (-)-
CID 91404
2-Methylquinuclidin-3-ol
CID 107197
(R)-3-Quinuclidinol hydrochloride
CID 16216954
1,2-Dimethyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 49862620
Ro 5-5172
CID 156389
N-Methylaceclidine
CID 201719
3-Quinuclidinol hydrochloride
CID 2723725
3-Propoxy-1-azabicyclo[2.2.2]octane
CID 14725026
3-Methoxy-1-azabicyclo[2.2.2]octane
CID 14725028
3-Ethoxy-1-azabicyclo[2.2.2]octane
CID 14725030

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol (CID 67546957) is (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol is CCOCC[N+]12CCC(CC1)[C@@H](O)C2.
What is the InChIKey of (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is YKDHKDPMSVBPRE-CXQJBGSLSA-N. The full InChI is InChI=1S/C11H22NO2/c1-2-14-8-7-12-5-3-10(4-6-12)11(13)9-12/h10-11,13H,2-9H2,1H3/q+1/t10?,11-,12?/m0/s1.
What are the key properties of (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 200.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 67546957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).