methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C15H21N2O2+ — CID 20669024

IUPACmethyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc[n+](C)c2)C2CCC1N2C
InChIInChI=1S/C15H21N2O2/c1-16-8-4-5-10(9-16)13-11-6-7-12(17(11)2)14(13)15(18)19-3/h4-5,8-9,11-14H,6-7H2,1-3H3/q+1
InChIKeyRUXWVAATCSSOLP-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.86
Rot. Bonds2

About methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20669024) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20669024
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Namemethyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc[n+](C)c2)C2CCC1N2C
InChIInChI=1S/C15H21N2O2/c1-16-8-4-5-10(9-16)13-11-6-7-12(17(11)2)14(13)15(18)19-3/h4-5,8-9,11-14H,6-7H2,1-3H3/q+1
InChIKeyRUXWVAATCSSOLP-UHFFFAOYSA-N
XLogP0.86
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 20669024) is methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C(c2ccc[n+](C)c2)C2CCC1N2C.
What is the InChIKey of methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RUXWVAATCSSOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O2/c1-16-8-4-5-10(9-16)13-11-6-7-12(17(11)2)14(13)15(18)19-3/h4-5,8-9,11-14H,6-7H2,1-3H3/q+1.
What are the key properties of methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 261.34 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-(1-methylpyridin-1-ium-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20669024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).