[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride

C17H24ClNO2 — CID 3045500

IUPAC[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc(C23CCCC(C2)N(C)C3C)c1.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-12-17(9-5-7-15(11-17)18(12)3)14-6-4-8-16(10-14)20-13(2)19;/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3;1H
InChIKeyYVZRQGLMXAAHGH-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.55
Rot. Bonds2

About [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride

[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride (PubChem CID 3045500) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride
PubChem CID3045500
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc(C23CCCC(C2)N(C)C3C)c1.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-12-17(9-5-7-15(11-17)18(12)3)14-6-4-8-16(10-14)20-13(2)19;/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3;1H
InChIKeyYVZRQGLMXAAHGH-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride?
The IUPAC name of [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride (CID 3045500) is [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride?
The canonical SMILES for [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride is CC(=O)Oc1cccc(C23CCCC(C2)N(C)C3C)c1.Cl.
What is the InChIKey of [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride?
The InChIKey is YVZRQGLMXAAHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.ClH/c1-12-17(9-5-7-15(11-17)18(12)3)14-6-4-8-16(10-14)20-13(2)19;/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3;1H.
What are the key properties of [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride?
[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] acetate;hydrochloride is sourced from PubChem (CID 3045500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).