1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid

C13H17NO3S — CID 145183002

IUPAC1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid
SMILESC1CN2CCC1CC2.O=C(O)C(=O)c1cccs1
InChIInChI=1S/C7H13N.C6H4O3S/c1-4-8-5-2-7(1)3-6-8;7-5(6(8)9)4-2-1-3-10-4/h7H,1-6H2;1-3H,(H,8,9)
InChIKeyQKJSKOXPSWCVFX-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.12
Rot. Bonds2

About 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid

1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid (PubChem CID 145183002) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid
PubChem CID145183002
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid
SMILESC1CN2CCC1CC2.O=C(O)C(=O)c1cccs1
InChIInChI=1S/C7H13N.C6H4O3S/c1-4-8-5-2-7(1)3-6-8;7-5(6(8)9)4-2-1-3-10-4/h7H,1-6H2;1-3H,(H,8,9)
InChIKeyQKJSKOXPSWCVFX-UHFFFAOYSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid (CID 145183002) is 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid is C1CN2CCC1CC2.O=C(O)C(=O)c1cccs1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid?
The InChIKey is QKJSKOXPSWCVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C6H4O3S/c1-4-8-5-2-7(1)3-6-8;7-5(6(8)9)4-2-1-3-10-4/h7H,1-6H2;1-3H,(H,8,9).
What are the key properties of 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid?
1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;2-oxo-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 145183002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).