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

C17H19F2NO9S — CID 153488193

IUPAC2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CC4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H19F2NO9S/c1-6(21)20-12-8-4-9(13(12)29-15(23)7-2-3-7)11(10(8)14(20)22)16(24)28-5-17(18,19)30(25,26)27/h7-13H,2-5H2,1H3,(H,25,26,27)
InChIKeyAUUGSLQTICAKOO-UHFFFAOYSA-N
MW451.40 g/mol
LogP-0.03
Rot. Bonds6

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

2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488193) has the molecular formula C17H19F2NO9S and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID153488193
Molecular FormulaC17H19F2NO9S
Molecular Weight451.40 g/mol
Exact Mass451.07
IUPAC Name2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CC4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H19F2NO9S/c1-6(21)20-12-8-4-9(13(12)29-15(23)7-2-3-7)11(10(8)14(20)22)16(24)28-5-17(18,19)30(25,26)27/h7-13H,2-5H2,1H3,(H,25,26,27)
InChIKeyAUUGSLQTICAKOO-UHFFFAOYSA-N
XLogP-0.03
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488151
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153487963
2-[2-(cyclobutanecarbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488144
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488231
2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557967
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488059
2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate
CID 157240132
2-(2-acetyloxy-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 153488187
2-[4-acetyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557872
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488193) is 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CC4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is AUUGSLQTICAKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO9S/c1-6(21)20-12-8-4-9(13(12)29-15(23)7-2-3-7)11(10(8)14(20)22)16(24)28-5-17(18,19)30(25,26)27/h7-13H,2-5H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 451.40 g/mol, XLogP of -0.03, 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-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).