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'}

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

Related Compounds

(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 1240873
4-(prop-2-enylamino)-1-azabicyclo[3.2.1]octane-4-carbonitrile
CID 105365372
3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 60796247
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 70355375
methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353103
methyl 2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carboxylate
CID 106663394
3-(prop-2-enylamino)-1-(2-trimethylsilylethoxycarbonyl)azetidine-3-carboxylic acid
CID 132594145
(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate
CID 139683410
2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetohydrazide
CID 11194977

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).