4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

C12H19NO2 — CID 19903075

IUPAC4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESCC(C)C12C=CC(C)(CC1)C(C(=O)O)N2
InChIInChI=1S/C12H19NO2/c1-8(2)12-6-4-11(3,5-7-12)9(13-12)10(14)15/h4,6,8-9,13H,5,7H2,1-3H3,(H,14,15)
InChIKeyFSFALOVMJVFUEL-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.79
Rot. Bonds2

About 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (PubChem CID 19903075) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
PubChem CID19903075
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESCC(C)C12C=CC(C)(CC1)C(C(=O)O)N2
InChIInChI=1S/C12H19NO2/c1-8(2)12-6-4-11(3,5-7-12)9(13-12)10(14)15/h4,6,8-9,13H,5,7H2,1-3H3,(H,14,15)
InChIKeyFSFALOVMJVFUEL-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic 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 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The IUPAC name of 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (CID 19903075) is 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is CC(C)C12C=CC(C)(CC1)C(C(=O)O)N2.
What is the InChIKey of 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The InChIKey is FSFALOVMJVFUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(2)12-6-4-11(3,5-7-12)9(13-12)10(14)15/h4,6,8-9,13H,5,7H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is sourced from PubChem (CID 19903075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).