1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid

C12H16N4O4 — CID 66290176

IUPAC1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2C3CCC2CC(O)C3)nn1
InChIInChI=1S/C12H16N4O4/c17-9-3-7-1-2-8(4-9)16(7)11(18)6-15-5-10(12(19)20)13-14-15/h5,7-9,17H,1-4,6H2,(H,19,20)
InChIKeyVFFWJOAZFJRPHV-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.51
Rot. Bonds3

About 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66290176) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66290176
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2C3CCC2CC(O)C3)nn1
InChIInChI=1S/C12H16N4O4/c17-9-3-7-1-2-8(4-9)16(7)11(18)6-15-5-10(12(19)20)13-14-15/h5,7-9,17H,1-4,6H2,(H,19,20)
InChIKeyVFFWJOAZFJRPHV-UHFFFAOYSA-N
XLogP-0.51
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-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 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 66290176) is 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)N2C3CCC2CC(O)C3)nn1.
What is the InChIKey of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is VFFWJOAZFJRPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-9-3-7-1-2-8(4-9)16(7)11(18)6-15-5-10(12(19)20)13-14-15/h5,7-9,17H,1-4,6H2,(H,19,20).
What are the key properties of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).