2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C21H27F2NO9S — CID 146557866

IUPAC2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CCCCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H27F2NO9S/c1-9(21(22,23)34(29,30)31)32-20(28)15-13-8-12-14(15)18(26)24(10(2)25)16(12)17(13)33-19(27)11-6-4-3-5-7-11/h9,11-17H,3-8H2,1-2H3,(H,29,30,31)
InChIKeyTVGLDKBLBKUONE-UHFFFAOYSA-N
MW507.51 g/mol
LogP1.53
Rot. Bonds6

About 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557866) has the molecular formula C21H27F2NO9S and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557866
Molecular FormulaC21H27F2NO9S
Molecular Weight507.51 g/mol
Exact Mass507.14
IUPAC Name2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CCCCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H27F2NO9S/c1-9(21(22,23)34(29,30)31)32-20(28)15-13-8-12-14(15)18(26)24(10(2)25)16(12)17(13)33-19(27)11-6-4-3-5-7-11/h9,11-17H,3-8H2,1-2H3,(H,29,30,31)
InChIKeyTVGLDKBLBKUONE-UHFFFAOYSA-N
XLogP1.53
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557866) is 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CCCCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is TVGLDKBLBKUONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO9S/c1-9(21(22,23)34(29,30)31)32-20(28)15-13-8-12-14(15)18(26)24(10(2)25)16(12)17(13)33-19(27)11-6-4-3-5-7-11/h9,11-17H,3-8H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 507.51 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-2-(cyclohexanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).