ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate

C19H23NO3 — CID 44584870

IUPACethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C19H23NO3/c1-2-23-18(21)13-16-5-3-15(4-6-16)7-10-19(22)14-20-11-8-17(19)9-12-20/h3-6,17,22H,2,8-9,11-14H2,1H3
InChIKeyYWKVMGDEOUPQGN-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.60
Rot. Bonds3

About ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate

ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate (PubChem CID 44584870) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate
PubChem CID44584870
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C19H23NO3/c1-2-23-18(21)13-16-5-3-15(4-6-16)7-10-19(22)14-20-11-8-17(19)9-12-20/h3-6,17,22H,2,8-9,11-14H2,1H3
InChIKeyYWKVMGDEOUPQGN-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate with MolForge

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Related Compounds

Piperidolate
CID 4839
Propionic acid, 2,2-diphenyl-3-hydroxy-, 3-quinuclidinyl ester, hydrochloride
CID 2965198
Fenpropimorphic acid
CID 71316735
Ethyl 3-[4-(2-{3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl}ethynyl)-3-(prop-2-en-1-yl)phenyl]propanoate
CID 44275230
1-Phenyl-cycloheptanecarboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl)ester
CID 59179619
4-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-ylethynyl)-phenyl]-butyric acid methyl ester
CID 44370557
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenylpropanoate
CID 13773336
Aprolidine
CID 199193
1-Methylpiperidin-3-yl diphenylacetate
CID 407339
(3R)-1-Azabicyclo[2.2.2]oct-3-yl 10,11-dihydro-5H-dibenzo-[a,d][7]annulene-5-carboxylate
CID 44235638
Quinuclidinium, 3-hydroxy-1-methyl-, iodide, 2-hydroxymethyl-2-phenyl butyrate (ester)
CID 16192995
Acetic acid, diphenylfluoro-, 3-quinuclidinyl ester, (+-)-
CID 55693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate (CID 44584870) is ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate is CCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)cc1.
What is the InChIKey of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate?
The InChIKey is YWKVMGDEOUPQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-23-18(21)13-16-5-3-15(4-6-16)7-10-19(22)14-20-11-8-17(19)9-12-20/h3-6,17,22H,2,8-9,11-14H2,1H3.
What are the key properties of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate?
ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate has a molecular weight of 313.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate is sourced from PubChem (CID 44584870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).