N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C11H21N2O2+ — CID 123550744

IUPACN-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCON(C)C(=O)C1C[N+]2(C)CCC1CC2
InChIInChI=1S/C11H21N2O2/c1-12(15-3)11(14)10-8-13(2)6-4-9(10)5-7-13/h9-10H,4-8H2,1-3H3/q+1
InChIKeySZSJDZOWEWPRQQ-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.49
Rot. Bonds2

About N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 123550744) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound NameN-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID123550744
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC NameN-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCON(C)C(=O)C1C[N+]2(C)CCC1CC2
InChIInChI=1S/C11H21N2O2/c1-12(15-3)11(14)10-8-13(2)6-4-9(10)5-7-13/h9-10H,4-8H2,1-3H3/q+1
InChIKeySZSJDZOWEWPRQQ-UHFFFAOYSA-N
XLogP0.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 123550744) is N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is CON(C)C(=O)C1C[N+]2(C)CCC1CC2.
What is the InChIKey of N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SZSJDZOWEWPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O2/c1-12(15-3)11(14)10-8-13(2)6-4-9(10)5-7-13/h9-10H,4-8H2,1-3H3/q+1.
What are the key properties of N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 213.30 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N,1-dimethyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 123550744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).