6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

C12H15NO4 — CID 23009495

IUPAC6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC(=O)N1C(=O)C2C(C)C=C(C)C1C2C(=O)O
InChIInChI=1S/C12H15NO4/c1-5-4-6(2)10-9(12(16)17)8(5)11(15)13(10)7(3)14/h4-5,8-10H,1-3H3,(H,16,17)
InChIKeyRNRLXVBIXBXRTJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.66
Rot. Bonds1

About 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (PubChem CID 23009495) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
PubChem CID23009495
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC(=O)N1C(=O)C2C(C)C=C(C)C1C2C(=O)O
InChIInChI=1S/C12H15NO4/c1-5-4-6(2)10-9(12(16)17)8(5)11(15)13(10)7(3)14/h4-5,8-10H,1-3H3,(H,16,17)
InChIKeyRNRLXVBIXBXRTJ-UHFFFAOYSA-N
XLogP0.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The IUPAC name of 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (CID 23009495) is 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.
What is the SMILES notation for 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The canonical SMILES for 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is CC(=O)N1C(=O)C2C(C)C=C(C)C1C2C(=O)O.
What is the InChIKey of 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The InChIKey is RNRLXVBIXBXRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-5-4-6(2)10-9(12(16)17)8(5)11(15)13(10)7(3)14/h4-5,8-10H,1-3H3,(H,16,17).
What are the key properties of 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is sourced from PubChem (CID 23009495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).