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

C19H23F2NO9S — CID 146557865

IUPAC2-[4-acetyl-2-(cyclobutanecarbonyloxy)-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)C4CCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H23F2NO9S/c1-7(19(20,21)32(27,28)29)30-18(26)13-11-6-10-12(13)16(24)22(8(2)23)14(10)15(11)31-17(25)9-4-3-5-9/h7,9-15H,3-6H2,1-2H3,(H,27,28,29)
InChIKeyYXVOAKHERFOUEW-UHFFFAOYSA-N
MW479.45 g/mol
LogP0.75
Rot. Bonds6

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

2-[4-acetyl-2-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557865) has the molecular formula C19H23F2NO9S and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[4-acetyl-2-(cyclobutanecarbonyloxy)-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-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557865
Molecular FormulaC19H23F2NO9S
Molecular Weight479.45 g/mol
Exact Mass479.11
IUPAC Name2-[4-acetyl-2-(cyclobutanecarbonyloxy)-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)C4CCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H23F2NO9S/c1-7(19(20,21)32(27,28)29)30-18(26)13-11-6-10-12(13)16(24)22(8(2)23)14(10)15(11)31-17(25)9-4-3-5-9/h7,9-15H,3-6H2,1-2H3,(H,27,28,29)
InChIKeyYXVOAKHERFOUEW-UHFFFAOYSA-N
XLogP0.75
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 50.75
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-(cyclobutanecarbonyloxy)-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-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557865) is 2-[4-acetyl-2-(cyclobutanecarbonyloxy)-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-(cyclobutanecarbonyloxy)-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-(cyclobutanecarbonyloxy)-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)C4CCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-acetyl-2-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is YXVOAKHERFOUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO9S/c1-7(19(20,21)32(27,28)29)30-18(26)13-11-6-10-12(13)16(24)22(8(2)23)14(10)15(11)31-17(25)9-4-3-5-9/h7,9-15H,3-6H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-acetyl-2-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-acetyl-2-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 479.45 g/mol, XLogP of 0.75, 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-(cyclobutanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).