2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid

C12H18N2O2 — CID 79283426

IUPAC2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C12H18N2O2/c1-2-5-14(9-12(15)16)11-8-13-6-3-10(11)4-7-13/h1,10-11H,3-9H2,(H,15,16)
InChIKeyLDRZBPYWBRBYGG-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.10
Rot. Bonds4

About 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid

2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid (PubChem CID 79283426) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid
PubChem CID79283426
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C12H18N2O2/c1-2-5-14(9-12(15)16)11-8-13-6-3-10(11)4-7-13/h1,10-11H,3-9H2,(H,15,16)
InChIKeyLDRZBPYWBRBYGG-UHFFFAOYSA-N
XLogP0.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic 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

2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283715
2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid
CID 65056890
2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid
CID 79284336
2-[1-azabicyclo[3.2.1]octan-4-yl(prop-2-enyl)amino]acetic acid
CID 105366214
2-[(3-methylcyclohexyl)-prop-2-ynylamino]acetic acid
CID 79284759
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid
CID 79283874
2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 79283565
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 79284180
(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
CID 6918244
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
CID 79287703

Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid (CID 79283426) is 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C1CN2CCC1CC2.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid?
The InChIKey is LDRZBPYWBRBYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-5-14(9-12(15)16)11-8-13-6-3-10(11)4-7-13/h1,10-11H,3-9H2,(H,15,16).
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid?
2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid has a molecular weight of 222.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79283426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).