3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C14H18N2O3 — CID 122509042

IUPAC3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=CCC12CCC(CC(C(=O)CC#N)C1)N2C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-5-14-6-3-11(16(14)13(18)19)8-10(9-14)12(17)4-7-15/h2,10-11H,1,3-6,8-9H2,(H,18,19)
InChIKeyVHVLPXMJTVWEAZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.34
Rot. Bonds4

About 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 122509042) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID122509042
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=CCC12CCC(CC(C(=O)CC#N)C1)N2C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-5-14-6-3-11(16(14)13(18)19)8-10(9-14)12(17)4-7-15/h2,10-11H,1,3-6,8-9H2,(H,18,19)
InChIKeyVHVLPXMJTVWEAZ-UHFFFAOYSA-N
XLogP2.34
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-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 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 122509042) is 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C=CCC12CCC(CC(C(=O)CC#N)C1)N2C(=O)O.
What is the InChIKey of 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is VHVLPXMJTVWEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-5-14-6-3-11(16(14)13(18)19)8-10(9-14)12(17)4-7-15/h2,10-11H,1,3-6,8-9H2,(H,18,19).
What are the key properties of 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoacetyl)-1-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 122509042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).