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

C16H15F2NO3 — CID 134121636

IUPAC6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(c3c(F)cccc3F)C1C2C(=O)O
InChIInChI=1S/C16H15F2NO3/c1-7-6-8(2)13-12(16(21)22)11(7)15(20)19(13)14-9(17)4-3-5-10(14)18/h3-7,11-13H,1-2H3,(H,21,22)
InChIKeyGWHYQCHVNJAKFJ-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.59
Rot. Bonds2

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

6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (PubChem CID 134121636) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
PubChem CID134121636
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Name6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(c3c(F)cccc3F)C1C2C(=O)O
InChIInChI=1S/C16H15F2NO3/c1-7-6-8(2)13-12(16(21)22)11(7)15(20)19(13)14-9(17)4-3-5-10(14)18/h3-7,11-13H,1-2H3,(H,21,22)
InChIKeyGWHYQCHVNJAKFJ-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid with MolForge

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Related Compounds

1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911491
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741827
1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911975
1-(4-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2900602
1-(3-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
CID 2985727
1-(2-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 647180
1-(3,4-Difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2969325
5-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2775915
1-(2-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2926548
1-(5-Fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741835

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The IUPAC name of 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (CID 134121636) is 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.
What is the SMILES notation for 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The canonical SMILES for 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is CC1=CC(C)C2C(=O)N(c3c(F)cccc3F)C1C2C(=O)O.
What is the InChIKey of 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The InChIKey is GWHYQCHVNJAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c1-7-6-8(2)13-12(16(21)22)11(7)15(20)19(13)14-9(17)4-3-5-10(14)18/h3-7,11-13H,1-2H3,(H,21,22).
What are the key properties of 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is sourced from PubChem (CID 134121636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).