2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate

C18H20ClNO3 — CID 67740469

IUPAC2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate
SMILESO=C(OCCCl)c1ccccc1C#CC1(O)CN2CCC1CC2
InChIInChI=1S/C18H20ClNO3/c19-9-12-23-17(21)16-4-2-1-3-14(16)5-8-18(22)13-20-10-6-15(18)7-11-20/h1-4,15,22H,6-7,9-13H2
InChIKeyRMIYNQGHAJZNHI-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.89
Rot. Bonds3

About 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate

2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate (PubChem CID 67740469) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate.

Molecular Properties

Compound Name2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate
PubChem CID67740469
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate
SMILESO=C(OCCCl)c1ccccc1C#CC1(O)CN2CCC1CC2
InChIInChI=1S/C18H20ClNO3/c19-9-12-23-17(21)16-4-2-1-3-14(16)5-8-18(22)13-20-10-6-15(18)7-11-20/h1-4,15,22H,6-7,9-13H2
InChIKeyRMIYNQGHAJZNHI-UHFFFAOYSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate?
The IUPAC name of 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate (CID 67740469) is 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate.
What is the SMILES notation for 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate?
The canonical SMILES for 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate is O=C(OCCCl)c1ccccc1C#CC1(O)CN2CCC1CC2.
What is the InChIKey of 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate?
The InChIKey is RMIYNQGHAJZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-9-12-23-17(21)16-4-2-1-3-14(16)5-8-18(22)13-20-10-6-15(18)7-11-20/h1-4,15,22H,6-7,9-13H2.
What are the key properties of 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate?
2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate has a molecular weight of 333.82 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate is sourced from PubChem (CID 67740469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).