[8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride

C18H23ClN2O2 — CID 13446290

IUPAC[8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride
SMILESCC(=O)OC1(c2ccccc2)CC2CCCC1N2CCC#N.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-14(21)22-18(15-7-3-2-4-8-15)13-16-9-5-10-17(18)20(16)12-6-11-19;/h2-4,7-8,16-17H,5-6,9-10,12-13H2,1H3;1H
InChIKeyXWZRLWMUPAKWFG-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.41
Rot. Bonds4

About [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride

[8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride (PubChem CID 13446290) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride
PubChem CID13446290
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name[8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride
SMILESCC(=O)OC1(c2ccccc2)CC2CCCC1N2CCC#N.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-14(21)22-18(15-7-3-2-4-8-15)13-16-9-5-10-17(18)20(16)12-6-11-19;/h2-4,7-8,16-17H,5-6,9-10,12-13H2,1H3;1H
InChIKeyXWZRLWMUPAKWFG-UHFFFAOYSA-N
XLogP3.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride?
The IUPAC name of [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride (CID 13446290) is [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride.
What is the SMILES notation for [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride?
The canonical SMILES for [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride is CC(=O)OC1(c2ccccc2)CC2CCCC1N2CCC#N.Cl.
What is the InChIKey of [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride?
The InChIKey is XWZRLWMUPAKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.ClH/c1-14(21)22-18(15-7-3-2-4-8-15)13-16-9-5-10-17(18)20(16)12-6-11-19;/h2-4,7-8,16-17H,5-6,9-10,12-13H2,1H3;1H.
What are the key properties of [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride?
[8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-cyanoethyl)-6-phenyl-8-azabicyclo[3.2.1]octan-6-yl] acetate;hydrochloride is sourced from PubChem (CID 13446290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).