4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

C17H21NO4S — CID 166290015

IUPAC4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CCC(=O)c1cccs1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C17H21NO4S/c19-12(13-2-1-11-23-13)3-4-14(20)18-17-8-5-16(6-9-17,7-10-17)15(21)22/h1-2,11H,3-10H2,(H,18,20)(H,21,22)
InChIKeyRGPKTMFJAUQYQG-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.00
Rot. Bonds6

About 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166290015) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166290015
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CCC(=O)c1cccs1)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C17H21NO4S/c19-12(13-2-1-11-23-13)3-4-14(20)18-17-8-5-16(6-9-17,7-10-17)15(21)22/h1-2,11H,3-10H2,(H,18,20)(H,21,22)
InChIKeyRGPKTMFJAUQYQG-UHFFFAOYSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166290015) is 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CCC(=O)c1cccs1)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is RGPKTMFJAUQYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-12(13-2-1-11-23-13)3-4-14(20)18-17-8-5-16(6-9-17,7-10-17)15(21)22/h1-2,11H,3-10H2,(H,18,20)(H,21,22).
What are the key properties of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166290015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).