3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

C17H17NO4S2 — CID 89484878

IUPAC3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CC2NC(C1)C1OC21)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C17H17NO4S2/c19-16(21-9-7-10-14-15(22-14)11(8-9)18-10)17(20,12-3-1-5-23-12)13-4-2-6-24-13/h1-6,9-11,14-15,18,20H,7-8H2
InChIKeyAFMBTKILAQSPNP-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.86
Rot. Bonds4

About 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 89484878) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID89484878
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CC2NC(C1)C1OC21)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C17H17NO4S2/c19-16(21-9-7-10-14-15(22-14)11(8-9)18-10)17(20,12-3-1-5-23-12)13-4-2-6-24-13/h1-6,9-11,14-15,18,20H,7-8H2
InChIKeyAFMBTKILAQSPNP-UHFFFAOYSA-N
XLogP1.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium
CID 147021566
[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 139025986
[(1S,4R,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169446294
(Z)-but-2-enedioic acid;[(1S,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71731195
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
dihydrogen phosphate;(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11443204
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;methanesulfonate;hydrate;hydrobromide
CID 173138735
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354

Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 89484878) is 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(OC1CC2NC(C1)C1OC21)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is AFMBTKILAQSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c19-16(21-9-7-10-14-15(22-14)11(8-9)18-10)17(20,12-3-1-5-23-12)13-4-2-6-24-13/h1-6,9-11,14-15,18,20H,7-8H2.
What are the key properties of 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate?
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 363.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 89484878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).