8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid

C9H12N2O3S — CID 77098500

IUPAC8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid
SMILESCC12CSC3C(N)C(=O)N3C1(C(=O)O)C2
InChIInChI=1S/C9H12N2O3S/c1-8-2-9(8,7(13)14)11-5(12)4(10)6(11)15-3-8/h4,6H,2-3,10H2,1H3,(H,13,14)
InChIKeyPGWQEUKLCXVZBB-UHFFFAOYSA-N
MW228.27 g/mol
LogP-0.54
Rot. Bonds1

About 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid

8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid (PubChem CID 77098500) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid
PubChem CID77098500
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid
SMILESCC12CSC3C(N)C(=O)N3C1(C(=O)O)C2
InChIInChI=1S/C9H12N2O3S/c1-8-2-9(8,7(13)14)11-5(12)4(10)6(11)15-3-8/h4,6H,2-3,10H2,1H3,(H,13,14)
InChIKeyPGWQEUKLCXVZBB-UHFFFAOYSA-N
XLogP-0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid?
The IUPAC name of 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid (CID 77098500) is 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid.
What is the SMILES notation for 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid?
The canonical SMILES for 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid is CC12CSC3C(N)C(=O)N3C1(C(=O)O)C2.
What is the InChIKey of 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid?
The InChIKey is PGWQEUKLCXVZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-8-2-9(8,7(13)14)11-5(12)4(10)6(11)15-3-8/h4,6H,2-3,10H2,1H3,(H,13,14).
What are the key properties of 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid?
8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid is sourced from PubChem (CID 77098500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).