1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate

C16H23NO3 — CID 13371163

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate
SMILESC#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1
InChIInChI=1S/C16H23NO3/c1-2-16(19,13-5-3-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h1,12-14,19H,3-11H2
InChIKeyTXOOYGSLNWRANL-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.18
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate

1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate (PubChem CID 13371163) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate
PubChem CID13371163
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate
SMILESC#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1
InChIInChI=1S/C16H23NO3/c1-2-16(19,13-5-3-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h1,12-14,19H,3-11H2
InChIKeyTXOOYGSLNWRANL-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
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 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
CID 3063754
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
CID 66958950
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
CID 6918244

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate (CID 13371163) is 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate is C#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate?
The InChIKey is TXOOYGSLNWRANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-16(19,13-5-3-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h1,12-14,19H,3-11H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate?
1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate has a molecular weight of 277.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate is sourced from PubChem (CID 13371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).