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

C11H20ClNO2 — CID 90680151

IUPACmethyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1C)N2C.Cl
InChIInChI=1S/C11H19NO2.ClH/c1-7-9(11(13)14-3)6-8-4-5-10(7)12(8)2;/h7-10H,4-6H2,1-3H3;1H/t7-,8+,9-,10+;/m0./s1
InChIKeyPUDPEBDNSGOAHY-XXEQPJGYSA-N
MW233.74 g/mol
LogP1.70
Rot. Bonds1

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

methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 90680151) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID90680151
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Namemethyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1C)N2C.Cl
InChIInChI=1S/C11H19NO2.ClH/c1-7-9(11(13)14-3)6-8-4-5-10(7)12(8)2;/h7-10H,4-6H2,1-3H3;1H/t7-,8+,9-,10+;/m0./s1
InChIKeyPUDPEBDNSGOAHY-XXEQPJGYSA-N
XLogP1.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 90680151) is methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1C)N2C.Cl.
What is the InChIKey of methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is PUDPEBDNSGOAHY-XXEQPJGYSA-N. The full InChI is InChI=1S/C11H19NO2.ClH/c1-7-9(11(13)14-3)6-8-4-5-10(7)12(8)2;/h7-10H,4-6H2,1-3H3;1H/t7-,8+,9-,10+;/m0./s1.
What are the key properties of methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 233.74 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 90680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).