ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid

C22H28F3NO8S — CID 11511986

IUPACethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid
SMILESCCOC(=O)CN1C2CC(=O)CC1CC(C(=O)OCC)C2.O=S(=O)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H23NO5.C7H5F3O3S/c1-3-20-14(18)9-16-11-5-10(15(19)21-4-2)6-12(16)8-13(17)7-11;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h10-12H,3-9H2,1-2H3;1-4H,(H,11,12,13)
InChIKeyGYQCNJRNLAEPQY-UHFFFAOYSA-N
MW523.53 g/mol
LogP2.88
Rot. Bonds6

About ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid

ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 11511986) has the molecular formula C22H28F3NO8S and a molecular weight of 523.53 g/mol. Its IUPAC name is ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Nameethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid
PubChem CID11511986
Molecular FormulaC22H28F3NO8S
Molecular Weight523.53 g/mol
Exact Mass523.15
IUPAC Nameethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid
SMILESCCOC(=O)CN1C2CC(=O)CC1CC(C(=O)OCC)C2.O=S(=O)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H23NO5.C7H5F3O3S/c1-3-20-14(18)9-16-11-5-10(15(19)21-4-2)6-12(16)8-13(17)7-11;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h10-12H,3-9H2,1-2H3;1-4H,(H,11,12,13)
InChIKeyGYQCNJRNLAEPQY-UHFFFAOYSA-N
XLogP2.88
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 52.88
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 ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid (CID 11511986) is ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid is CCOC(=O)CN1C2CC(=O)CC1CC(C(=O)OCC)C2.O=S(=O)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is GYQCNJRNLAEPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5.C7H5F3O3S/c1-3-20-14(18)9-16-11-5-10(15(19)21-4-2)6-12(16)8-13(17)7-11;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h10-12H,3-9H2,1-2H3;1-4H,(H,11,12,13).
What are the key properties of ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid?
ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 523.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 11511986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).