(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C19H15F3N2O7S — CID 87715162

IUPAC(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESO=C(O)[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H15F3N2O7S/c20-19(21,22)32(28,29)31-12-6-7-13-14(8-12)15-9-23(16(13)17(25)26)18(27)24(15)30-10-11-4-2-1-3-5-11/h1-8,15-16H,9-10H2,(H,25,26)/t15-,16-/m1/s1
InChIKeyUZFSKDJXRALTIX-HZPDHXFCSA-N
MW472.40 g/mol
LogP2.96
Rot. Bonds6

About (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 87715162) has the molecular formula C19H15F3N2O7S and a molecular weight of 472.40 g/mol. Its IUPAC name is (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
PubChem CID87715162
Molecular FormulaC19H15F3N2O7S
Molecular Weight472.40 g/mol
Exact Mass472.06
IUPAC Name(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
SMILESO=C(O)[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H15F3N2O7S/c20-19(21,22)32(28,29)31-12-6-7-13-14(8-12)15-9-23(16(13)17(25)26)18(27)24(15)30-10-11-4-2-1-3-5-11/h1-8,15-16H,9-10H2,(H,25,26)/t15-,16-/m1/s1
InChIKeyUZFSKDJXRALTIX-HZPDHXFCSA-N
XLogP2.96
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The IUPAC name of (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 87715162) is (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.
What is the SMILES notation for (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The canonical SMILES for (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is O=C(O)[C@H]1c2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
The InChIKey is UZFSKDJXRALTIX-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H15F3N2O7S/c20-19(21,22)32(28,29)31-12-6-7-13-14(8-12)15-9-23(16(13)17(25)26)18(27)24(15)30-10-11-4-2-1-3-5-11/h1-8,15-16H,9-10H2,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?
(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 472.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 87715162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).