(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride

C17H24ClNO3 — CID 2964823

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride
SMILESCCOc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-3-20-15-8-4-12(5-9-15)17(19)21-16-10-13-6-7-14(11-16)18(13)2;/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3;1H
InChIKeyZNJPSYFSXJUHPS-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.29
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride (PubChem CID 2964823) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride
PubChem CID2964823
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride
SMILESCCOc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-3-20-15-8-4-12(5-9-15)17(19)21-16-10-13-6-7-14(11-16)18(13)2;/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3;1H
InChIKeyZNJPSYFSXJUHPS-UHFFFAOYSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride (CID 2964823) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride is CCOc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride?
The InChIKey is ZNJPSYFSXJUHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.ClH/c1-3-20-15-8-4-12(5-9-15)17(19)21-16-10-13-6-7-14(11-16)18(13)2;/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-ethoxybenzoate;hydrochloride is sourced from PubChem (CID 2964823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).