2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid

C13H15NO3S — CID 122668892

IUPAC2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1sccc1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H15NO3S/c15-11(13(16)17)12-9(3-6-18-12)10-7-14-4-1-8(10)2-5-14/h3,6,8,10H,1-2,4-5,7H2,(H,16,17)/t10-/m1/s1
InChIKeyOSCPZVWKXMGGCI-SNVBAGLBSA-N
MW265.33 g/mol
LogP1.82
Rot. Bonds3

About 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid

2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid (PubChem CID 122668892) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid
PubChem CID122668892
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1sccc1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H15NO3S/c15-11(13(16)17)12-9(3-6-18-12)10-7-14-4-1-8(10)2-5-14/h3,6,8,10H,1-2,4-5,7H2,(H,16,17)/t10-/m1/s1
InChIKeyOSCPZVWKXMGGCI-SNVBAGLBSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic 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 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid (CID 122668892) is 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid is O=C(O)C(=O)c1sccc1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid?
The InChIKey is OSCPZVWKXMGGCI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-11(13(16)17)12-9(3-6-18-12)10-7-14-4-1-8(10)2-5-14/h3,6,8,10H,1-2,4-5,7H2,(H,16,17)/t10-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid?
2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid has a molecular weight of 265.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 122668892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).