methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride

C17H24ClNO2 — CID 122188032

IUPACmethyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-20-17(19)16-14-8-5-9-15(16)18(11-10-14)12-13-6-3-2-4-7-13;/h2-4,6-7,14-16H,5,8-12H2,1H3;1H/t14-,15-,16-;/m1./s1
InChIKeyVPZAYZXEJGXYRF-UDHFTORSSA-N
MW309.84 g/mol
LogP3.27
Rot. Bonds3

About methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride

methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride (PubChem CID 122188032) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
PubChem CID122188032
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-20-17(19)16-14-8-5-9-15(16)18(11-10-14)12-13-6-3-2-4-7-13;/h2-4,6-7,14-16H,5,8-12H2,1H3;1H/t14-,15-,16-;/m1./s1
InChIKeyVPZAYZXEJGXYRF-UDHFTORSSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride (CID 122188032) is methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride is COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2.Cl.
What is the InChIKey of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride?
The InChIKey is VPZAYZXEJGXYRF-UDHFTORSSA-N. The full InChI is InChI=1S/C17H23NO2.ClH/c1-20-17(19)16-14-8-5-9-15(16)18(11-10-14)12-13-6-3-2-4-7-13;/h2-4,6-7,14-16H,5,8-12H2,1H3;1H/t14-,15-,16-;/m1./s1.
What are the key properties of methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride?
methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride is sourced from PubChem (CID 122188032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).