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

C19H23NO3 — CID 67579311

IUPACethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CC2C(O)C3CCN2CC3)cc1
InChIInChI=1S/C19H23NO3/c1-2-23-18(21)13-15-5-3-14(4-6-15)7-8-17-19(22)16-9-11-20(17)12-10-16/h3-6,16-17,19,22H,2,9-13H2,1H3
InChIKeyTUDAPPRENUWCEE-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.60
Rot. Bonds3

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

ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate (PubChem CID 67579311) 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-2-yl)ethynyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate
PubChem CID67579311
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CC2C(O)C3CCN2CC3)cc1
InChIInChI=1S/C19H23NO3/c1-2-23-18(21)13-15-5-3-14(4-6-15)7-8-17-19(22)16-9-11-20(17)12-10-16/h3-6,16-17,19,22H,2,9-13H2,1H3
InChIKeyTUDAPPRENUWCEE-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-2-yl)ethynyl]phenyl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate (CID 67579311) is ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate is CCOC(=O)Cc1ccc(C#CC2C(O)C3CCN2CC3)cc1.
What is the InChIKey of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate?
The InChIKey is TUDAPPRENUWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-23-18(21)13-15-5-3-14(4-6-15)7-8-17-19(22)16-9-11-20(17)12-10-16/h3-6,16-17,19,22H,2,9-13H2,1H3.
What are the key properties of ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate?
ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-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-2-yl)ethynyl]phenyl]acetate is sourced from PubChem (CID 67579311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).