3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C11H18N2O2 — CID 62353267

IUPAC3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESC=CCNC1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C11H18N2O2/c1-2-5-12-11(10(14)15)8-13-6-3-9(11)4-7-13/h2,9,12H,1,3-8H2,(H,14,15)
InChIKeyJEQJXDMOVXOISZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.31
Rot. Bonds4

About 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid

3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 62353267) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID62353267
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESC=CCNC1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C11H18N2O2/c1-2-5-12-11(10(14)15)8-13-6-3-9(11)4-7-13/h2,9,12H,1,3-8H2,(H,14,15)
InChIKeyJEQJXDMOVXOISZ-UHFFFAOYSA-N
XLogP0.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 62353267) is 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is C=CCNC1(C(=O)O)CN2CCC1CC2.
What is the InChIKey of 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is JEQJXDMOVXOISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-5-12-11(10(14)15)8-13-6-3-9(11)4-7-13/h2,9,12H,1,3-8H2,(H,14,15).
What are the key properties of 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 210.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 62353267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).