2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate

C10H16N2O4 — CID 15848050

IUPAC2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate
SMILESO=C([O-])C[N+]12CC[N+](CC(=O)[O-])(CC1)CC2
InChIInChI=1S/C10H16N2O4/c13-9(14)7-11-1-2-12(5-3-11,6-4-11)8-10(15)16/h1-8H2
InChIKeyQUYJTHAUSPWLNQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-3.85
Rot. Bonds4

About 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate

2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate (PubChem CID 15848050) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate
PubChem CID15848050
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate
SMILESO=C([O-])C[N+]12CC[N+](CC(=O)[O-])(CC1)CC2
InChIInChI=1S/C10H16N2O4/c13-9(14)7-11-1-2-12(5-3-11,6-4-11)8-10(15)16/h1-8H2
InChIKeyQUYJTHAUSPWLNQ-UHFFFAOYSA-N
XLogP-3.85
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-3.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?
The IUPAC name of 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate (CID 15848050) is 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate.
What is the SMILES notation for 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?
The canonical SMILES for 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate is O=C([O-])C[N+]12CC[N+](CC(=O)[O-])(CC1)CC2.
What is the InChIKey of 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?
The InChIKey is QUYJTHAUSPWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c13-9(14)7-11-1-2-12(5-3-11,6-4-11)8-10(15)16/h1-8H2.
What are the key properties of 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?
2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate has a molecular weight of 228.25 g/mol, XLogP of -3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxylatomethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate is sourced from PubChem (CID 15848050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).