methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride

C15H20ClNO2 — CID 90680153

IUPACmethyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-18-15(17)12-9-11-7-8-13(16-11)14(12)10-5-3-2-4-6-10;/h2-6,11-14,16H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m1./s1
InChIKeyYAAPRTQZDJLLOA-YMQLWLSLSA-N
MW281.78 g/mol
LogP2.51
Rot. Bonds2

About methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride

methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 90680153) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID90680153
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namemethyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-18-15(17)12-9-11-7-8-13(16-11)14(12)10-5-3-2-4-6-10;/h2-6,11-14,16H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m1./s1
InChIKeyYAAPRTQZDJLLOA-YMQLWLSLSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 90680153) is methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1.Cl.
What is the InChIKey of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is YAAPRTQZDJLLOA-YMQLWLSLSA-N. The full InChI is InChI=1S/C15H19NO2.ClH/c1-18-15(17)12-9-11-7-8-13(16-11)14(12)10-5-3-2-4-6-10;/h2-6,11-14,16H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m1./s1.
What are the key properties of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 90680153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).