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

C16H21F2NO9S — CID 153488187

IUPAC2-(2-acetyloxy-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(=O)OC1C2OC3C(C(=O)N(C(C)(C)C)C13)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H21F2NO9S/c1-6(20)27-12-9-10-7(13(21)19(9)15(2,3)4)8(11(12)28-10)14(22)26-5-16(17,18)29(23,24)25/h7-12H,5H2,1-4H3,(H,23,24,25)
InChIKeyGXDGEKOVZBOKBS-UHFFFAOYSA-N
MW441.41 g/mol
LogP-0.04
Rot. Bonds5

About 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

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 (PubChem CID 153488187) has the molecular formula C16H21F2NO9S and a molecular weight of 441.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-acetyloxy-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID153488187
Molecular FormulaC16H21F2NO9S
Molecular Weight441.41 g/mol
Exact Mass441.09
IUPAC Name2-(2-acetyloxy-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(=O)OC1C2OC3C(C(=O)N(C(C)(C)C)C13)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H21F2NO9S/c1-6(20)27-12-9-10-7(13(21)19(9)15(2,3)4)8(11(12)28-10)14(22)26-5-16(17,18)29(23,24)25/h7-12H,5H2,1-4H3,(H,23,24,25)
InChIKeyGXDGEKOVZBOKBS-UHFFFAOYSA-N
XLogP-0.04
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC1C2OC3C(C(=O)N(C(C)(C)C)C13)C2C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is GXDGEKOVZBOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO9S/c1-6(20)27-12-9-10-7(13(21)19(9)15(2,3)4)8(11(12)28-10)14(22)26-5-16(17,18)29(23,24)25/h7-12H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 441.41 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153488187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).