methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride

C9H16ClNO2 — CID 138106303

IUPACmethyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride
SMILESCOC(=O)C12CCC(CC1)NC2.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-12-8(11)9-4-2-7(3-5-9)10-6-9;/h7,10H,2-6H2,1H3;1H
InChIKeyMPYZLBCZAFKMGN-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.11
Rot. Bonds1

About methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride

methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride (PubChem CID 138106303) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride
PubChem CID138106303
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride
SMILESCOC(=O)C12CCC(CC1)NC2.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-12-8(11)9-4-2-7(3-5-9)10-6-9;/h7,10H,2-6H2,1H3;1H
InChIKeyMPYZLBCZAFKMGN-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride (CID 138106303) is methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride is COC(=O)C12CCC(CC1)NC2.Cl.
What is the InChIKey of methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride?
The InChIKey is MPYZLBCZAFKMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-12-8(11)9-4-2-7(3-5-9)10-6-9;/h7,10H,2-6H2,1H3;1H.
What are the key properties of methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride?
methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azabicyclo[2.2.2]octane-4-carboxylate;hydrochloride is sourced from PubChem (CID 138106303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).