1-azabicyclo[2.2.2]octane;prop-2-enoic acid

C10H17NO2 — CID 126596403

IUPAC1-azabicyclo[2.2.2]octane;prop-2-enoic acid
SMILESC1CN2CCC1CC2.C=CC(=O)O
InChIInChI=1S/C7H13N.C3H4O2/c1-4-8-5-2-7(1)3-6-8;1-2-3(4)5/h7H,1-6H2;2H,1H2,(H,4,5)
InChIKeyWGOBEWKJHHGUQX-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds1

About 1-azabicyclo[2.2.2]octane;prop-2-enoic acid

1-azabicyclo[2.2.2]octane;prop-2-enoic acid (PubChem CID 126596403) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;prop-2-enoic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;prop-2-enoic acid
PubChem CID126596403
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-azabicyclo[2.2.2]octane;prop-2-enoic acid
SMILESC1CN2CCC1CC2.C=CC(=O)O
InChIInChI=1S/C7H13N.C3H4O2/c1-4-8-5-2-7(1)3-6-8;1-2-3(4)5/h7H,1-6H2;2H,1H2,(H,4,5)
InChIKeyWGOBEWKJHHGUQX-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-azabicyclo[2.2.2]octane;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;prop-2-enoic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;prop-2-enoic acid (CID 126596403) is 1-azabicyclo[2.2.2]octane;prop-2-enoic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;prop-2-enoic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;prop-2-enoic acid is C1CN2CCC1CC2.C=CC(=O)O.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;prop-2-enoic acid?
The InChIKey is WGOBEWKJHHGUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C3H4O2/c1-4-8-5-2-7(1)3-6-8;1-2-3(4)5/h7H,1-6H2;2H,1H2,(H,4,5).
What are the key properties of 1-azabicyclo[2.2.2]octane;prop-2-enoic acid?
1-azabicyclo[2.2.2]octane;prop-2-enoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;prop-2-enoic acid is sourced from PubChem (CID 126596403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).