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

C13H19N3O3 — CID 79283715

IUPAC2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C13H19N3O3/c1-2-5-16(9-12(17)18)13(19)14-11-8-15-6-3-10(11)4-7-15/h1,10-11H,3-9H2,(H,14,19)(H,17,18)
InChIKeyGWSBPRUYOYOYFW-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.19
Rot. Bonds4

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

2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79283715) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
PubChem CID79283715
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C13H19N3O3/c1-2-5-16(9-12(17)18)13(19)14-11-8-15-6-3-10(11)4-7-15/h1,10-11H,3-9H2,(H,14,19)(H,17,18)
InChIKeyGWSBPRUYOYOYFW-UHFFFAOYSA-N
XLogP-0.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263439
2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid
CID 79283426
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
CID 79350944
2-[(4-propylcyclohexyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283048
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid
CID 62639370
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284324
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
CID 61189494
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55209645
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285

Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid (CID 79283715) is 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is GWSBPRUYOYOYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-5-16(9-12(17)18)13(19)14-11-8-15-6-3-10(11)4-7-15/h1,10-11H,3-9H2,(H,14,19)(H,17,18).
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 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-ylcarbamoyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79283715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).